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MOPAC_2801/PM7_reference
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Li(I)N2C5 (FAGCAR)
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C1=CC2CC([CH]1)C=C2.CN(CC[N](C)(C)[Li])C
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3.1.0
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C1=CC2C=CC([CH-]1)C2.[Li][N+](C)(C)CCN(C)C
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2024.03.5
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[Li][N](C)(C)CCN(C)C.C1C2C=C[CH]C1C=C2
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20240905
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[
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Li(I)N2C5 (FAGCAR)
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PW91D
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kJ/mol
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MOPAC_2802/PM7_reference
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Li(I)N3Br (GAJYEV)
| 2,802 | 0 | 1 |
[Li]N1[CH]C(=CC(=C1)C)C.Cc1cncc(c1)C.Cc1cncc(c1)C.[Br]
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3.1.0
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Br.Cc1cncc(C)c1.Cc1cncc(C)c1.[Li]N1C=C(C)C=C(C)[CH-]1
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2024.03.5
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[Li]N1C=C(C)C=C(C)[CH]1.CC1=CC(=CN=C1)C.CC1=CC(=CN=C1)C.[Br]
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20240905
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[
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PW91D
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MOPAC_2803/PM7_reference
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Li(I)N3Br (JEPROL)
| 2,803 | 0 | 1 |
c1cccnc1.c1cccnc1.[Li]N1[CH]C=CC=C1.[Br]
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3.1.0
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Br.[Li]N1C=CC=C[CH-]1.c1ccncc1.c1ccncc1
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2024.03.5
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20240905
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[
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PW91D
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MOPAC_2804/PM7_reference
|
Li(I)N3C (DANKUY)
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20240905
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[
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Li(I)N3C (DANKUY)
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 67.688752 |
kJ/mol
|
MOPAC_2805/PM7_reference
|
Li(I)N3Cl (GAJYAR)
| 2,805 | 0 | 1 |
[Li]N1[CH]C(=CC(=C1)C)C.Cc1cncc(c1)C.Cc1cncc(c1)C.[Cl]
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3.1.0
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Cc1cncc(C)c1.Cc1cncc(C)c1.[Cl-].[Li]N1C=C(C)C=C(C)[CH-]1
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2024.03.5
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[Li]N1C=C(C)C=C(C)[CH]1.CC1=CC(=CN=C1)C.CC1=CC(=CN=C1)C.[Cl]
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20240905
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[
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Li(I)N3Cl (GAJYAR)
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -261.391216 |
kJ/mol
|
MOPAC_2806/PM7_reference
|
Li(I)N3I (JEPRUR)
| 2,806 | 0 | 1 |
c1cccnc1.c1cccnc1.[Li]N1[CH]C=CC=C1.[I]
|
3.1.0
|
I.[Li]N1C=CC=C[CH-]1.c1ccncc1.c1ccncc1
|
2024.03.5
|
[Li]N1C=CC=C[CH]1.C1=CC=NC=C1.C1=CC=NC=C1.[I]
|
20240905
|
[
"PM7"
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Li(I)N3I (JEPRUR)
H=21.2 HR=PW91D
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MOPAC_2807/PM7_reference
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Li(I)N4(+) (PIKWAH)
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20240905
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PW91D
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MOPAC_2808/PM7_reference
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Li(I)O2S2 (YUBVUM)
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20240905
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29,
1,
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9,
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32,
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36,
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18,
1,
17,
21,
1,
18,
19,
1,
18,
38,
1,
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1,
19,
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1,
19,
40,
1,
19,
20,
1,
20,
41,
1,
20,
42,
1,
20,
21,
1,
21,
43,
1,
21,
44,
1,
22,
23,
1,
22,
26,
1,
23,
45,
1,
23,
46,
1,
23,
24,
1,
24,
48,
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24,
47,
1,
24,
25,
1,
25,
26,
1,
25,
50,
1,
25,
49,
1,
26,
52,
1,
26,
51,
1
] | -329.2808 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -332.987824 |
kJ/mol
|
MOPAC_2809/PM7_reference
|
Li(I)O3N (FOBHEJ)
| 2,809 | 0 | 1 |
C1CCOCCCOCCCO1.[Li]N=C=S
|
3.1.0
|
C1COCCCOCCCOC1.[Li]N=C=S
|
2024.03.5
|
[Li]N=C=S.C1COCCCOCCCOC1
|
20240905
|
[
"PM7"
] |
Li(I)O3N (FOBHEJ)
H=-163.2 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34
] |
[
7,
3,
8,
6,
6,
6,
8,
6,
6,
6,
8,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
16,
6
] |
[
"N",
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"C",
"C",
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"C",
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30,
1,
13,
14,
1,
14,
31,
1,
14,
32,
1,
33,
34,
2
] | -682.8288 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -667.414944 |
kJ/mol
|
MOPAC_2810/PM7_reference
|
Li(I)O4 (FECWIT)
| 2,810 | 0 | 1 |
[Li]Oc1ccc(cc1)N(=O)=O.O.O.O
|
3.1.0
|
O.O.O.[Li]Oc1ccc([N+2](=O)=O)cc1
|
2024.03.5
|
[Li]OC1=CC=C(C=C1)N(=O)=O.O.O.O
|
20240905
|
[
"PM7"
] |
Li(I)O4 (FECWIT)
H=-252.8 HR=PW91D
|
[
1,
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5,
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7,
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9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24
] |
[
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3,
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6,
8,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6
] |
[
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1.3277000188827515,
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[
1,
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5,
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12,
21,
1,
12,
22,
1,
13,
24,
1,
23,
24,
1
] | -1,057.7152 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,061.233944 |
kJ/mol
|
MOPAC_2811/PM7_reference
|
Li(I)O4Br (CESJUF)
| 2,811 | 0 | 1 |
COCCOC.COCCOC.[Li].[Br]
|
3.1.0
|
Br.COCCOC.COCCOC.[LiH2-]
|
2024.03.5
|
[Li].COCCOC.COCCOC.[Br]
|
20240905
|
[
"PM7"
] |
Li(I)O4Br (CESJUF)
H=-254.7 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
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14,
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20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34
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[
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1,
1,
1,
6,
6,
8,
6,
1,
1,
1,
1,
1,
1,
1
] |
[
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4.9096999168396,
1.5801000595092773,
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[
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1,
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5,
1,
4,
8,
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27,
1,
27,
30,
1,
27,
28,
1,
27,
29,
1
] | -1,065.6648 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,018.61572 |
kJ/mol
|
MOPAC_2812/PM7_reference
|
Li(I)O4Cl (CEJQIR)
| 2,812 | 0 | 1 |
COCCOC.COCCOC.[Li]Cl
|
3.1.0
|
COCCOC.COCCOC.[Li]Cl
|
2024.03.5
|
[Li]Cl.COCCOC.COCCOC
|
20240905
|
[
"PM7"
] |
Li(I)O4Cl (CEJQIR)
H=-264.7 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
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20,
21,
22,
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25,
26,
27,
28,
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31,
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34
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[
3,
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6,
8,
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1,
1,
1,
1,
1,
1,
1,
6,
1,
1,
1
] |
[
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PW91D
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MOPAC_2813/PM7_reference
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PW91D
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kJ/mol
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MOPAC_2814/PM7_reference
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Li(I)O4N (BARVIZ)
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20240905
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[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -901.00348 |
kJ/mol
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MOPAC_2815/PM7_reference
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Li(I)O4N (BARVOF)
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3.1.0
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C1COCCOCCOCCO1.[Li]N=C=S
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2024.03.5
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[Li]N=C=S.C1COCCOCCOCCO1
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20240905
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[
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Li(I)O4N (BARVOF)
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PW91D
|
kJ/mol
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kJ/mol
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MOPAC_2816/PM7_reference
|
Li(I)O6 (FIVTEK) (corrected for ClO4(-) error in PW91D)
| 2,816 | 0 | 1 |
COCCOC.COCCOC.[O]Cl.[Li][O].[O].[O]
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3.1.0
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COCCOC.COCCOC.[Li][O-].[O-2].[O-2].[O-]Cl
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2024.03.5
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[Li][O].COCCOC.COCCOC.[O].[O].[O]Cl
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20240905
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[
"PM7"
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Li(I)O6 (FIVTEK) (corrected for ClO4(-) error in PW91D)
H=-278.3 HR=PW91D
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PW91D
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kJ/mol
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kJ/mol
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MOPAC_2817/PM7_reference
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Li(I)O6(+) (COLGEP)
| 2,817 | 1 | 1 |
COCCOC.COCCOC.COCCOC.[Li+]
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3.1.0
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COCCOC.COCCOC.COCCOC.[LiH2-]
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2024.03.5
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[Li].COCCOC.COCCOC.COCCOC
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20240905
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[
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -851.364504 |
kJ/mol
|
MOPAC_2818/PM7_reference
|
Li(I)O6(+) (LOLNOP01)
| 2,818 | 1 | 1 |
COCCOC.COCCOC.COCCOC.[Li+]
|
3.1.0
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COCCOC.COCCOC.COCCOC.[LiH2-]
|
2024.03.5
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[Li].COCCOC.COCCOC.COCCOC
|
20240905
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[
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Li(I)O6(+) (LOLNOP01)
H=-213.1 HR=PW91D
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -851.335216 |
kJ/mol
|
MOPAC_2819/PM7_reference
|
Li(II)2I2N4 (SAJVAA)
| 2,819 | 0 | 1 |
CN(CC[N](C)(C)[Li])C.CN(CC[N](C)(C)[Li])C.[I].[I]
|
3.1.0
|
I.I.[Li][N+](C)(C)CCN(C)C.[Li][N+](C)(C)CCN(C)C
|
2024.03.5
|
[Li][N](C)(C)CCN(C)C.[Li][N](C)(C)CCN(C)C.[I].[I]
|
20240905
|
[
"PM7"
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Li(II)2I2N4 (SAJVAA)
H=-148.3 HR=PW91D
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35,
51,
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PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -611.152696 |
kJ/mol
|
MOPAC_2820/PM7_reference
|
LiAlCl4
| 2,820 | 0 | 1 |
Cl[Al](Cl)(Cl)Cl.[Li]
|
3.1.0
|
Cl[AlH+](Cl)(Cl)Cl.[LiH2-]
|
2024.03.5
|
[Li].[Al](Cl)(Cl)(Cl)Cl
|
20240905
|
[
"PM7"
] |
LiAlCl4
I=10.5 IR=LLNBS82
|
[
1,
2,
3,
4,
5,
6
] |
[
17,
13,
17,
17,
17,
3
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[
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[
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0.5550000071525574,
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[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | null | null | null | null | 10.5 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -966.888928 |
kJ/mol
|
MOPAC_2821/PM7_reference
|
LiBO2
| 2,821 | 0 | 1 |
[Li]O[B][O]
|
3.1.0
|
[Li]O[BH2-][O-]
|
2024.03.5
|
[Li]O[B][O]
|
20240905
|
[
"PM7"
] |
LiBO2
H=-158.3 HR=WEPS1982
|
[
1,
2,
3,
4
] |
[
3,
8,
5,
8
] |
[
"Li",
"O",
"B",
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[
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0,
0,
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0,
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0,
1.5721999406814575,
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0
] |
[
1,
4,
1,
2,
3,
1,
3,
4,
1
] | -662.3272 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -655.77924 |
kJ/mol
|
MOPAC_2822/PM7_reference
|
LiCH=CH2
| 2,822 | 0 | 1 |
[Li]C=C
|
3.1.0
|
[Li]C=C
|
2024.03.5
|
[Li]C=C
|
20240905
|
[
"PM7"
] |
LiCH=CH2
D=5.98 DR=AKF1993 H=49.7 HR=AKF1993
|
[
1,
2,
3,
4,
5,
6
] |
[
3,
6,
1,
6,
1,
1
] |
[
"Li",
"C",
"H",
"C",
"H",
"H"
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[
0,
0,
0,
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[
1,
2,
1,
2,
4,
2,
2,
3,
1,
4,
5,
1,
4,
6,
1
] | 207.9448 | null |
AKF1993
|
kJ/mol
| null | null | null | null | null | null | null | null | 5.98 |
AKF1993
|
D
| 182.460056 |
kJ/mol
|
MOPAC_2823/PM7_reference
|
LiCl.H2O
| 2,823 | 0 | 1 |
[Li]Cl.O
|
3.1.0
|
O.[Li]Cl
|
2024.03.5
|
[Li]Cl.O
|
20240905
|
[
"PM7"
] |
LiCl.H2O
H=-114.8 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
3,
8,
17,
1,
1
] |
[
"Li",
"O",
"Cl",
"H",
"H"
] |
[
0,
0,
0,
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0,
0,
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0,
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2.8747000694274902,
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0.008899999782443047
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[
1,
3,
1,
2,
4,
1,
2,
5,
1
] | -480.3232 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -468.495032 |
kJ/mol
|
MOPAC_2824/PM7_reference
|
LiF.H2O
| 2,824 | 0 | 1 |
[Li]F.O
|
3.1.0
|
O.[Li]F
|
2024.03.5
|
[Li]F.O
|
20240905
|
[
"PM7"
] |
LiF.H2O
H=-147.8 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
3,
8,
9,
1,
1
] |
[
"Li",
"O",
"F",
"H",
"H"
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[
0,
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3.021899938583374,
0.7634000182151794,
0.009600000455975533
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[
1,
3,
1,
2,
4,
1,
2,
5,
1
] | -618.3952 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -610.730112 |
kJ/mol
|
MOPAC_2825/PM7_reference
|
LiHCO3.2H2O
| 2,825 | 0 | 1 |
[Li]OC(=O)O.O.O
|
3.1.0
|
O.O.[Li]OC(=O)O
|
2024.03.5
|
[Li]OC(=O)O.O.O
|
20240905
|
[
"PM7"
] |
LiHCO3.2H2O
H=-306.8 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12
] |
[
3,
8,
6,
8,
8,
8,
1,
1,
8,
1,
1,
1
] |
[
"Li",
"O",
"C",
"O",
"O",
"O",
"H",
"H",
"O",
"H",
"H",
"H"
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[
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0.8855000138282776,
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3,
4,
2,
3,
5,
1,
6,
11,
1,
6,
10,
1,
9,
12,
1
] | -1,283.6512 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,288.02348 |
kJ/mol
|
MOPAC_2826/PM7_reference
|
LiHSO4.2H2O (corrected for PW91D error in H2SO4)
| 2,826 | 0 | 1 |
[Li]OS([O])(O)[O].O.O
|
3.1.0
|
O.O.[Li]O[S+2]([O-])([O-])O
|
2024.03.5
|
[Li]OS(O)([O])[O].O.O
|
20240905
|
[
"SHIFT=80",
"PM7"
] |
LiHSO4.2H2O (corrected for PW91D error in H2SO4)
H=-335.7 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13
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[
3,
8,
16,
8,
8,
8,
8,
1,
1,
8,
1,
1,
1
] |
[
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"S",
"O",
"O",
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"H",
"H",
"O",
"H",
"H",
"H"
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[
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0.2870999872684479,
-2.2493999004364014,
-0.014499999582767487,
-1.0429999828338623,
-0.1152999997138977,
1.711400032043457,
-4.448800086975098
] |
[
1,
5,
1,
2,
8,
1,
2,
9,
1,
3,
10,
1,
3,
6,
1,
3,
4,
1,
3,
5,
1,
6,
13,
1,
7,
12,
1,
7,
11,
1
] | -1,404.5688 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,475.541992 |
kJ/mol
|
MOPAC_2827/PM7_reference
|
LiNH2
| 2,827 | 0 | 1 |
[Li]N
|
3.1.0
|
[Li]N
|
2024.03.5
|
[Li]N
|
20240905
|
[
"PM7"
] |
LiNH2
HR=SLW1991 H=8.4 D=4.86 DR=AKF1993
|
[
1,
2,
3,
4
] |
[
3,
7,
1,
1
] |
[
"Li",
"N",
"H",
"H"
] |
[
0,
0,
0,
1.7908999919891357,
0,
0,
2.3870999813079834,
0.7865999937057495,
0,
2.3852999210357666,
-0.7879999876022339,
-0.004399999976158142
] |
[
1,
2,
1,
2,
4,
1,
2,
3,
1
] | 35.1456 | null |
SLW1991
|
kJ/mol
| null | null | null | null | null | null | null | null | 4.86 |
AKF1993
|
D
| 75.412416 |
kJ/mol
|
MOPAC_2828/PM7_reference
|
LiNO3.2H2O
| 2,828 | 0 | 1 |
[Li]ON(=O)=O.O.O
|
3.1.0
|
O.O.[Li]O[N+2](=O)=O
|
2024.03.5
|
[Li]ON(=O)=O.O.O
|
20240905
|
[
"PM7"
] |
LiNO3.2H2O
H=-206.3 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11
] |
[
3,
8,
7,
8,
8,
1,
1,
8,
1,
1,
8
] |
[
"Li",
"O",
"N",
"O",
"O",
"H",
"H",
"O",
"H",
"H",
"O"
] |
[
0,
0,
0,
2.041300058364868,
0,
0,
2.0901999473571777,
0,
1.261199951171875,
0.9442999958992004,
-0.006000000052154064,
1.8180999755859375,
0.4812999963760376,
1.122499942779541,
-1.878499984741211,
0.2321999967098236,
-1.532099962234497,
2.2943999767303467,
-0.2370000034570694,
-2.6559998989105225,
3.2112998962402344,
3.121299982070923,
0.008700000122189522,
1.8895000219345093,
0.22550000250339508,
1.2410999536514282,
-2.790800094604492,
1.4402999877929688,
1.270799994468689,
-1.850600004196167,
-0.359499990940094,
-2.2922000885009766,
2.3422000408172607
] |
[
1,
2,
1,
2,
3,
1,
3,
4,
2,
3,
8,
2,
5,
9,
1,
5,
10,
1,
6,
11,
1,
7,
11,
1
] | -863.1592 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -847.485936 |
kJ/mol
|
MOPAC_2829/PM7_reference
|
LiOH.2H2O
| 2,829 | 0 | 1 |
[OH].O.O.[Li]
|
3.1.0
|
O.O.[LiH2-].[OH-]
|
2024.03.5
|
[Li].O.O.[OH]
|
20240905
|
[
"PM7"
] |
LiOH.2H2O
H=-186.0 HR=PW91D
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9
] |
[
3,
8,
8,
8,
1,
1,
1,
1,
1
] |
[
"Li",
"O",
"O",
"O",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
3.226099967956543,
0,
0,
1.3446999788284302,
0,
-1.691499948501587,
1.1403000354766846,
0.022099999710917473,
1.3424999713897705,
2.3819000720977783,
-0.03480000048875809,
0.7123000025749207,
3.584700107574463,
0.866100013256073,
0.1128000020980835,
1.6241999864578247,
-0.041999999433755875,
-2.586899995803833,
2.216900110244751,
-0.01979999989271164,
-1.1172000169754028,
1.3014999628067017,
-0.1680999994277954,
2.2167000770568848
] |
[
2,
6,
1,
2,
5,
1,
3,
7,
1,
3,
8,
1,
4,
9,
1
] | -778.224 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -846.766288 |
kJ/mol
|
MOPAC_2830/PM7_reference
|
LiOH.H2O
| 2,830 | 0 | 1 |
[Li]O.O
|
3.1.0
|
O.[Li]O
|
2024.03.5
|
[Li]O.O
|
20240905
|
[
"PM7"
] |
LiOH.H2O
H=-114.9 HR=PW91D
|
[
1,
2,
3,
4,
5,
6
] |
[
3,
8,
8,
1,
1,
1
] |
[
"Li",
"O",
"O",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5774999856948853,
0,
0,
-2.5027999877929688,
0,
-0.12919999659061432,
2.459199905395508,
0.01600000075995922,
-0.0026000000070780516,
-3.1331000328063965,
0.20550000667572021,
0.5634999871253967,
-3.0339999198913574,
-0.19750000536441803,
-0.902899980545044
] |
[
1,
2,
1,
2,
4,
1,
3,
6,
1,
3,
5,
1
] | -480.7416 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -512.502344 |
kJ/mol
|
MOPAC_2831/PM7_reference
|
Lithium acetylide
| 2,831 | 0 | 1 |
[Li]C#C
|
3.1.0
|
[Li]C#C
|
2024.03.5
|
[Li]C#C
|
20240905
|
[
"PM7"
] |
Lithium acetylide
D=6.08 DR=AKF1993 H=64.9 HR=JANAF86
|
[
1,
2,
3,
4
] |
[
3,
6,
6,
1
] |
[
"Li",
"C",
"C",
"H"
] |
[
0,
0,
0,
1.8990000486373901,
0,
0,
3.1070001125335693,
0,
0,
4.129899978637695,
0,
0
] |
[
1,
2,
1,
2,
3,
3,
3,
4,
1
] | 271.5416 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | 6.08 |
AKF1993
|
D
| 300.89236 |
kJ/mol
|
MOPAC_2832/PM7_reference
|
Lithium beryllium hydride
| 2,832 | 0 | 1 |
[Li][BeH]
|
3.1.0
|
[Li][BeH]
|
2024.03.5
|
[Li][BeH]
|
20240905
|
[
"PM7"
] |
Lithium beryllium hydride
H=75.8 HR=SLW1991
|
[
1,
2,
3
] |
[
3,
4,
1
] |
[
"Li",
"Be",
"H"
] |
[
0,
0,
0,
2.2334001064300537,
0,
0,
3.516900062561035,
0,
0.00009999999747378752
] |
[
1,
2,
1,
2,
3,
1
] | 317.1472 | null |
SLW1991
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 319.389824 |
kJ/mol
|
MOPAC_2833/PM7_reference
|
Lithium bismuthide
| 2,833 | 0 | 1 |
[Li][Bi]
|
3.1.0
|
[Li][BiH2]
|
2024.03.5
|
[Li][Bi]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium bismuthide
I=6.0 IR=LLNBS82
|
[
1,
2
] |
[
3,
83
] |
[
"Li",
"Bi"
] |
[
0,
0,
0,
3.116499900817871,
0,
0
] |
[
1,
2,
1
] | null | null | null | null | 6 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 367.325912 |
kJ/mol
|
MOPAC_2834/PM7_reference
|
Lithium bromide, dimer
| 2,834 | 0 | 1 |
[Li]Br.[Li]Br
|
3.1.0
|
[Li]Br.[Li]Br
|
2024.03.5
|
[Li]Br.[Li]Br
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium bromide, dimer
I=10.05 IR=LLNBS82 H=-119.7 HR=JANAF86
|
[
1,
2,
3,
4
] |
[
3,
35,
3,
35
] |
[
"Li",
"Br",
"Li",
"Br"
] |
[
0,
0,
0,
2.4674999713897705,
0,
0,
2.3601999282836914,
0,
2.4651999473571777,
-0.10220000147819519,
0,
2.46589994430542
] |
[
1,
2,
1,
3,
4,
1
] | -500.8248 | null |
JANAF86
|
kJ/mol
| 10.05 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -470.879912 |
kJ/mol
|
MOPAC_2835/PM7_reference
|
Lithium bromide
| 2,835 | 0 | 1 |
[Li]Br
|
3.1.0
|
[Li]Br
|
2024.03.5
|
[Li]Br
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium bromide
D=7.23 DR=NIST H=-36.8 HR=SPIO1980 I=9.43 IR=LLNBS82
|
[
1,
2
] |
[
3,
35
] |
[
"Li",
"Br"
] |
[
0,
0,
0,
2.249300003051758,
0,
0
] |
[
1,
2,
1
] | -153.9712 | null |
SPIO1980
|
kJ/mol
| 9.43 | null |
LLNBS82
|
eV
| null | null | null | null | 7.23 |
NIST
|
D
| -147.850008 |
kJ/mol
|
MOPAC_2836/PM7_reference
|
Lithium chloride fluoride
| 2,836 | 0 | 1 |
[Li]F.[Li].[Cl]
|
3.1.0
|
[Cl-].[LiH2-].[Li]F
|
2024.03.5
|
[Li].[Li]F.[Cl]
|
20240905
|
[
"PM7"
] |
Lithium chloride fluoride
H=-180.0 HR=NIST
|
[
1,
2,
3,
4
] |
[
3,
17,
3,
9
] |
[
"Li",
"Cl",
"Li",
"F"
] |
[
0,
0,
0,
2.246799945831299,
0,
0,
1.417799949645996,
0,
2.085200071334839,
-0.09260000288486481,
0,
1.5839999914169312
] |
[
1,
4,
1
] | -753.12 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -755.278944 |
kJ/mol
|
MOPAC_2837/PM7_reference
|
Lithium chloride, dimer
| 2,837 | 0 | 1 |
[Li]Cl.[Cl].[Li]
|
3.1.0
|
[Cl-].[LiH2-].[Li]Cl
|
2024.03.5
|
[Li].[Li]Cl.[Cl]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium chloride, dimer
H=-141.9 HR=WEPS1982 I=10.20 IR=LLNBS82
|
[
1,
2,
3,
4
] |
[
3,
17,
3,
17
] |
[
"Li",
"Cl",
"Li",
"Cl"
] |
[
0,
0,
0,
2.212399959564209,
0,
0,
1.9737999439239502,
0,
2.198499917984009,
-0.2410999983549118,
0,
2.200200080871582
] |
[
2,
3,
1
] | -593.7096 | null |
WEPS1982
|
kJ/mol
| 10.2 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -569.049104 |
kJ/mol
|
MOPAC_2838/PM7_reference
|
Lithium chloride, trimer
| 2,838 | 0 | 1 |
[Li]Cl.[Li]Cl.[Cl].[Li]
|
3.1.0
|
[Cl-].[LiH2-].[Li]Cl.[Li]Cl
|
2024.03.5
|
[Li].[Li]Cl.[Li]Cl.[Cl]
|
20240905
|
[
"XYZ",
"PM7"
] |
Lithium chloride, trimer
H=-227.4 HR=PW91D
|
[
1,
2,
3,
4,
5,
6
] |
[
3,
17,
3,
17,
3,
17
] |
[
"Li",
"Cl",
"Li",
"Cl",
"Li",
"Cl"
] |
[
-0.0012000000569969416,
-0.12960000336170197,
0,
2.135200023651123,
0.36090001463890076,
0,
2.6301000118255615,
2.4955999851226807,
0,
-1.6399999856948853,
1.3252999782562256,
0,
-0.9966999888420105,
3.4198999404907227,
0,
1.0987000465393066,
4.063600063323975,
0
] |
[
2,
3,
1,
4,
5,
1
] | -951.4416 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -910.701992 |
kJ/mol
|
MOPAC_2839/PM7_reference
|
Lithium chloride
| 2,839 | 0 | 1 |
[Li]Cl
|
3.1.0
|
[Li]Cl
|
2024.03.5
|
[Li]Cl
|
20240905
|
[
"PM7"
] |
Lithium chloride
H=-46.78 HR=JANAF86 D=7.09 DR=NIST I=9.57 IR=LLNBS82
|
[
1,
2
] |
[
3,
17
] |
[
"Li",
"Cl"
] |
[
0,
0,
0,
2.022200107574463,
0,
0
] |
[
1,
2,
1
] | -195.72752 | null |
JANAF86
|
kJ/mol
| 9.57 | null |
LLNBS82
|
eV
| null | null | null | null | 7.09 |
NIST
|
D
| -188.066616 |
kJ/mol
|
MOPAC_2840/PM7_reference
|
Lithium dimer
| 2,840 | 0 | 1 |
[Li][Li]
|
3.1.0
|
[Li][Li]
|
2024.03.5
|
[Li][Li]
|
20240905
|
[
"OPEN(2,8)",
"PM7"
] |
Lithium dimer
H=51.60 I=4.86 HR=WEPS1982 IR=CHW1989 IWT=0.1
|
[
1,
2
] |
[
3,
3
] |
[
"Li",
"Li"
] |
[
0,
0,
0,
1.8410999774932861,
0,
0
] |
[
1,
2,
1
] | 215.8944 | null |
WEPS1982
|
kJ/mol
| 4.86 | null |
CHW1989
|
eV
| null | null | null | null | null | null | null | 149.950376 |
kJ/mol
|
MOPAC_2841/PM7_reference
|
Lithium fluoride, dimer
| 2,841 | 0 | 1 |
[Li]F.[Li].[F]
|
3.1.0
|
[F-].[LiH2-].[Li]F
|
2024.03.5
|
[Li].[Li]F.[F]
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Lithium fluoride, dimer
H=-224.8 HR=WEPS1982
|
[
1,
2,
3,
4
] |
[
3,
9,
3,
9
] |
[
"Li",
"F",
"Li",
"F"
] |
[
0,
0,
0,
1.6225999593734741,
0,
0,
1.5647000074386597,
0,
1.621500015258789,
-0.05790000036358833,
0,
1.621500015258789
] |
[
1,
4,
1
] | -940.5632 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -917.413128 |
kJ/mol
|
MOPAC_2842/PM7_reference
|
Lithium fluoride, trimer
| 2,842 | 0 | 1 |
[Li]F.[Li]F.[Li]F
|
3.1.0
|
[Li]F.[Li]F.[Li]F
|
2024.03.5
|
[Li]F.[Li]F.[Li]F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Lithium fluoride, trimer
H=-362.62 HR=NIST
|
[
1,
2,
3,
4,
5,
6
] |
[
3,
9,
3,
9,
3,
9
] |
[
"Li",
"F",
"Li",
"F",
"Li",
"F"
] |
[
0,
0,
0,
1.5855000019073486,
0,
0,
2.2660000324249268,
0,
1.4323999881744385,
1.4735000133514404,
0,
2.8055999279022217,
-0.10729999840259552,
0,
2.678999900817871,
-0.9004999995231628,
0,
1.3061000108718872
] |
[
1,
2,
1,
3,
4,
1,
5,
6,
1
] | -1,517.20208 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,469.793176 |
kJ/mol
|
MOPAC_2843/PM7_reference
|
Lithium fluoride
| 2,843 | 0 | 1 |
[Li]F
|
3.1.0
|
[Li]F
|
2024.03.5
|
[Li]F
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium fluoride
H=-81.45,2.0 I=11.3 D=6.28 DR=NIST HR=JANAF86 IR=RDSH1977
|
[
1,
2
] |
[
3,
9
] |
[
"Li",
"F"
] |
[
0,
0,
0,
1.406000018119812,
0,
0
] |
[
1,
2,
1
] | -340.7868 |
8.368
|
JANAF86
|
kJ/mol
| 11.3 | null |
RDSH1977
|
eV
| null | null | null | null | 6.28 |
NIST
|
D
| -340.757512 |
kJ/mol
|
MOPAC_2844/PM7_reference
|
Lithium hydride
| 2,844 | 0 | 1 |
[LiH]
|
3.1.0
|
[LiH]
|
2024.03.5
|
[LiH]
|
20240905
|
[
"PM7"
] |
Lithium hydride
H=33.28 HR=WEPS1982 D=5.7 DR=MCC1974
|
[
1,
2
] |
[
3,
1
] |
[
"Li",
"H"
] |
[
0,
0,
0,
0.9460999965667725,
0,
0
] |
[
1,
2,
1
] | 139.24352 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | 5.7 |
MCC1974
|
D
| 136.306352 |
kJ/mol
|
MOPAC_2845/PM7_reference
|
Lithium hydroxide dimer
| 2,845 | 0 | 1 |
[Li]O.[Li]O
|
3.1.0
|
[Li]O.[Li]O
|
2024.03.5
|
[Li]O.[Li]O
|
20240905
|
[
"SHIFT=50",
"PM7"
] |
Lithium hydroxide dimer
H=-170.0 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6
] |
[
3,
8,
3,
8,
1,
1
] |
[
"Li",
"O",
"Li",
"O",
"H",
"H"
] |
[
0,
0,
0,
1.8235000371932983,
0,
0,
1.3977999687194824,
0,
1.7829999923706055,
-0.43230000138282776,
-0.00009999999747378752,
1.780400037765503,
2.5218000411987305,
-0.00009999999747378752,
-0.5612999796867371,
-1.1389000415802002,
0.00009999999747378752,
2.331899881362915
] |
[
1,
2,
1,
2,
5,
1,
3,
4,
1,
4,
6,
1
] | -711.28 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -672.51524 |
kJ/mol
|
MOPAC_2846/PM7_reference
|
Lithium hydroxide
| 2,846 | 0 | 1 |
[Li]O
|
3.1.0
|
[Li]O
|
2024.03.5
|
[Li]O
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium hydroxide
H=-56.9 HR=WEPS1982 D=4.53 DR=AKF1993
|
[
1,
2,
3
] |
[
3,
8,
1
] |
[
"Li",
"O",
"H"
] |
[
0,
0,
0,
1.5508999824523926,
0,
0,
2.434000015258789,
0,
0.0005000000237487257
] |
[
1,
2,
1,
2,
3,
1
] | -238.0696 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | 4.53 |
AKF1993
|
D
| -247.73464 |
kJ/mol
|
MOPAC_2847/PM7_reference
|
Lithium hypochlorite
| 2,847 | 0 | 1 |
[Li]OCl
|
3.1.0
|
[Li]OCl
|
2024.03.5
|
[Li]OCl
|
20240905
|
[
"PM7"
] |
Lithium hypochlorite
H=-3.4 HR=NIST
|
[
1,
2,
3
] |
[
3,
8,
17
] |
[
"Li",
"O",
"Cl"
] |
[
0,
0,
0,
1.6283999681472778,
0,
0,
2.1159000396728516,
0,
1.5443999767303467
] |
[
1,
2,
1,
2,
3,
1
] | -14.2256 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -135.971632 |
kJ/mol
|
MOPAC_2848/PM7_reference
|
Lithium hypofluorite
| 2,848 | 0 | 1 |
[Li]OF
|
3.1.0
|
[Li]OF
|
2024.03.5
|
[Li]OF
|
20240905
|
[
"PM7"
] |
Lithium hypofluorite
H=-39.5 HR=PW91D
|
[
1,
2,
3
] |
[
3,
8,
9
] |
[
"Li",
"O",
"F"
] |
[
0,
0,
0,
1.607800006866455,
0,
0,
1.4503999948501587,
0,
1.3956999778747559
] |
[
1,
2,
1,
2,
3,
1
] | -165.268 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -100.47876 |
kJ/mol
|
MOPAC_2849/PM7_reference
|
Lithium iodide, dimer
| 2,849 | 0 | 1 |
[Li]I.[Li]I
|
3.1.0
|
[Li]I.[Li]I
|
2024.03.5
|
[Li]I.[Li]I
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium iodide, dimer
I=9.23 IR=LLNBS82 H=-86.5 HR=JANAF86
|
[
1,
2,
3,
4
] |
[
3,
53,
3,
53
] |
[
"Li",
"I",
"Li",
"I"
] |
[
0,
0,
0,
2.7637999057769775,
0,
0,
2.7132999897003174,
0,
2.8482000827789307,
-0.061900001019239426,
0,
2.8512001037597656
] |
[
1,
2,
1,
3,
4,
1
] | -361.916 | null |
JANAF86
|
kJ/mol
| 9.23 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -320.649208 |
kJ/mol
|
MOPAC_2850/PM7_reference
|
Lithium iodide
| 2,850 | 0 | 1 |
[Li]I
|
3.1.0
|
[Li]I
|
2024.03.5
|
[Li]I
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium iodide
H=-19.38 D=7.43 DR=NIST HR=WEPS1982 I=8.44 IR=LLNBS82
|
[
1,
2
] |
[
3,
53
] |
[
"Li",
"I"
] |
[
0,
0,
0,
2.355299949645996,
0,
0
] |
[
1,
2,
1
] | -81.08592 | null |
WEPS1982
|
kJ/mol
| 8.44 | null |
LLNBS82
|
eV
| null | null | null | null | 7.43 |
NIST
|
D
| -121.871552 |
kJ/mol
|
MOPAC_2851/PM7_reference
|
Lithium isocyanide
| 2,851 | 0 | 1 |
[Li][N]#[C]
|
3.1.0
|
[Li][N+]#[C-]
|
2024.03.5
|
[Li][N]#[C]
|
20240905
|
[
"PM7"
] |
Lithium isocyanide
H=32.6 HR=AKF1993 D=9.28 DR=AKF1993
|
[
1,
2,
3
] |
[
3,
7,
6
] |
[
"Li",
"N",
"C"
] |
[
0,
0,
0,
1.747499942779541,
0,
0,
2.9270999431610107,
0,
0
] |
[
1,
2,
1,
2,
3,
3
] | 136.3984 | null |
AKF1993
|
kJ/mol
| null | null | null | null | null | null | null | null | 9.28 |
AKF1993
|
D
| 117.436512 |
kJ/mol
|
MOPAC_2852/PM7_reference
|
Lithium methoxide
| 2,852 | 0 | 1 |
[Li]OC
|
3.1.0
|
[Li]OC
|
2024.03.5
|
[Li]OC
|
20240905
|
[
"PM7"
] |
Lithium methoxide
HR=AKF1993 H=-53.9
|
[
1,
2,
3,
4,
5,
6
] |
[
3,
8,
6,
1,
1,
1
] |
[
"Li",
"O",
"C",
"H",
"H",
"H"
] |
[
0,
0,
0,
1.5377000570297241,
0,
0,
2.874300003051758,
0,
0,
3.248699903488159,
-0.26190000772476196,
1.0056999921798706,
3.248699903488159,
-0.7401999831199646,
-0.7293999791145325,
3.248800039291382,
1.0017999410629272,
-0.27619999647140503
] |
[
1,
2,
1,
2,
3,
1,
3,
5,
1,
3,
6,
1,
3,
4,
1
] | -225.5176 | null |
AKF1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -217.580552 |
kJ/mol
|
MOPAC_2853/PM7_reference
|
Lithium oxide (Li2O)
| 2,853 | 0 | 1 |
[Li]O[Li]
|
3.1.0
|
[Li]O[Li]
|
2024.03.5
|
[Li]O[Li]
|
20240905
|
[
"GEO-OK",
"SYMMETRY",
"PM7"
] |
Lithium oxide (Li2O)
H=-38.4 HR=WEPS1982 I=6.2 IR=LLNBS82
|
[
1,
2,
3
] |
[
3,
8,
3
] |
[
"Li",
"O",
"Li"
] |
[
0,
0,
0,
1.4221999645233154,
0,
0,
2.8443000316619873,
0,
0.022099999710917473
] |
[
1,
2,
1,
2,
3,
1
] | -160.6656 | null |
WEPS1982
|
kJ/mol
| 6.2 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -193.21712 |
kJ/mol
|
MOPAC_2854/PM7_reference
|
Lithium oxide (LiO)
| 2,854 | 0 | 2 |
[Li][O]
|
3.1.0
|
[Li][O-]
|
2024.03.5
|
[Li][O]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium oxide (LiO)
H=18.1 HR=WEPS1982
|
[
1,
2
] |
[
3,
8
] |
[
"Li",
"O"
] |
[
0,
0,
0,
1.567199945449829,
0,
0
] |
[
1,
2,
1
] | 75.7304 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 76.50444 |
kJ/mol
|
MOPAC_2855/PM7_reference
|
Lithium peroxide
| 2,855 | 0 | 1 |
[Li]OO[Li]
|
3.1.0
|
[Li]OO[Li]
|
2024.03.5
|
[Li]OO[Li]
|
20240905
|
[
"PM7"
] |
Lithium peroxide
H=-58 HR=NIST
|
[
1,
2,
3,
4
] |
[
3,
8,
3,
8
] |
[
"Li",
"O",
"Li",
"O"
] |
[
0,
0,
0,
1.7280999422073364,
0,
0,
2.876499891281128,
0,
1.277400016784668,
1.1437000036239624,
0,
1.2941999435424805
] |
[
1,
4,
1,
2,
3,
1,
2,
4,
1
] | -242.672 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -162.686472 |
kJ/mol
|
MOPAC_2856/PM7_reference
|
Lithium plumbide
| 2,856 | 0 | 2 |
[Li][Pb]
|
3.1.0
|
[Li][PbH]
|
2024.03.5
|
[Li][Pb]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium plumbide
I=6.4 IR=LLNBS82
|
[
1,
2
] |
[
82,
3
] |
[
"Pb",
"Li"
] |
[
0,
0,
0,
1.7381000518798828,
0,
0
] |
[
1,
2,
1
] | null | null | null | null | 6.4 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | 53.584488 |
kJ/mol
|
MOPAC_2857/PM7_reference
|
Lithium sodium oxide
| 2,857 | 0 | 1 |
[Li]O[Na]
|
3.1.0
|
[Li]O[Na]
|
2024.03.5
|
[Li]O[Na]
|
20240905
|
[
"PM7"
] |
Lithium sodium oxide
H=-25 HR=NIST
|
[
1,
2,
3
] |
[
3,
8,
11
] |
[
"Li",
"O",
"Na"
] |
[
0,
0,
0,
1.4493000507354736,
0,
0,
3.4214000701904297,
0,
0.00279999990016222
] |
[
1,
2,
1,
2,
3,
1
] | -104.6 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -109.16056 |
kJ/mol
|
MOPAC_2858/PM7_reference
|
Lithium sulfate anion
| 2,858 | -1 | 1 |
[O][S-](O[Li])([O])[O]
|
3.1.0
|
[Li]O[S+2]([O-])([O-])[O-]
|
2024.03.5
|
[Li]OS([O])([O])[O]
|
20240905
|
[
"SHIFT=5",
"CHARGE=-1",
"PULAY",
"PM7"
] |
Lithium sulfate anion
H=-247.3 HR=NIST
|
[
1,
2,
3,
4,
5,
6
] |
[
16,
8,
8,
8,
8,
3
] |
[
"S",
"O",
"O",
"O",
"O",
"Li"
] |
[
0,
0,
0,
1.562999963760376,
0,
0,
-0.5378999710083008,
0,
-1.3805999755859375,
-0.16050000488758087,
1.4002000093460083,
0.6743999719619751,
-0.5389000177383423,
-1.0782999992370605,
0.8615999817848206,
1.628600001335144,
1.6201000213623047,
0.7827000021934509
] |
[
1,
3,
1,
1,
2,
1,
1,
4,
1,
1,
5,
1,
2,
6,
1
] | -1,034.7032 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,003.40688 |
kJ/mol
|
MOPAC_2859/PM7_reference
|
Lithium sulfate
| 2,859 | 0 | 1 |
[Li]OS(O[Li])([O])[O]
|
3.1.0
|
[Li]O[S+2]([O-])([O-])O[Li]
|
2024.03.5
|
[Li]OS([O])([O])O[Li]
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Lithium sulfate
H=-248.80 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6,
7
] |
[
16,
3,
8,
8,
3,
8,
8
] |
[
"S",
"Li",
"O",
"O",
"Li",
"O",
"O"
] |
[
0,
0,
0,
2.493499994277954,
0,
0,
0.9810000061988831,
0,
-1.1536999940872192,
0.9810000061988831,
0,
1.1536999940872192,
-2.493499994277954,
0,
0,
-0.9810000061988831,
1.1536999940872192,
0,
-0.9810000061988831,
-1.1536999940872192,
0
] |
[
1,
3,
1,
1,
7,
1,
1,
6,
1,
1,
4,
1,
2,
4,
1,
5,
6,
1
] | -1,040.9792 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,042.518912 |
kJ/mol
|
MOPAC_2860/PM7_reference
|
Lithium tetrafluoroaluminate
| 2,860 | 0 | 1 |
F[Al](F)(F)F.[Li]
|
3.1.0
|
F[AlH+](F)(F)F.[LiH2-]
|
2024.03.5
|
[Li].F[Al](F)(F)F
|
20240905
|
[
"PM7"
] |
Lithium tetrafluoroaluminate
H=-440.39 HR=WEPS1982
|
[
1,
2,
3,
4,
5,
6
] |
[
9,
13,
9,
9,
9,
3
] |
[
"F",
"Al",
"F",
"F",
"F",
"Li"
] |
[
0,
0,
0,
1.7168999910354614,
0,
0,
1.4501999616622925,
0,
1.6956000328063965,
2.345599889755249,
-1.392199993133545,
-0.5465999841690063,
2.343899965286255,
1.3940000534057617,
-0.5439000129699707,
-0.3880000114440918,
0.0017000000225380063,
1.7889000177383423
] |
[
1,
2,
1,
2,
4,
1,
2,
5,
1,
2,
3,
1
] | -1,842.59176 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,888.649232 |
kJ/mol
|
MOPAC_2861/PM7_reference
|
Lithium trifluoroberyllate
| 2,861 | 0 | 1 |
F[Be]F.[Li]F
|
3.1.0
|
F[Be]F.[Li]F
|
2024.03.5
|
[Li]F.[Be](F)F
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Lithium trifluoroberyllate
H=-332.3 HR=WEPS1982
|
[
1,
2,
3,
4,
5
] |
[
9,
4,
9,
9,
3
] |
[
"F",
"Be",
"F",
"F",
"Li"
] |
[
0,
0,
0,
1.4496999979019165,
0,
0,
2.384000062942505,
0,
1.0069999694824219,
1.5499000549316406,
0.00139999995008111,
-1.4464000463485718,
-0.2535000145435333,
0.0020000000949949026,
-1.8250999450683594
] |
[
1,
2,
1,
2,
3,
1,
4,
5,
1
] | -1,390.3432 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,357.657792 |
kJ/mol
|
MOPAC_2862/PM7_reference
|
Lithium, 2P(u) 2s(0) 2p(1)
| 2,862 | 0 | 2 |
[Li]
|
3.1.0
|
[LiH2-]
|
2024.03.5
|
[Li]
|
20240905
|
[
"OPEN(1,4)",
"ROOT=2",
"PM7"
] |
Lithium, 2P(u) 2s(0) 2p(1)
H=81.2 HR=MOORE
|
[
1
] |
[
3
] |
[
"Li"
] |
[
0,
0,
0
] |
[] | 339.7408 | null |
MOORE
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 387.764752 |
kJ/mol
|
MOPAC_2863/PM7_reference
|
Lithium, atom
| 2,863 | 0 | 2 |
[Li]
|
3.1.0
|
[LiH2-]
|
2024.03.5
|
[Li]
|
20240905
|
[
"OPEN(1,4)",
"PM7"
] |
Lithium, atom
H=38.41 HR=CRC
|
[
1
] |
[
3
] |
[
"Li"
] |
[
0,
0,
0
] |
[] | 160.70744 | null |
CRC
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 160.70744 |
kJ/mol
|
MOPAC_2864/PM7_reference
|
Lithium, cation
| 2,864 | 1 | 1 |
[Li+]
|
3.1.0
|
[LiH2-]
|
2024.03.5
|
[Li]
|
20240905
|
[
"CHARGE=1",
"PM7"
] |
Lithium, cation
H=163.91 HR=WEPS1982
|
[
1
] |
[
3
] |
[
"Li"
] |
[
0,
0,
0
] |
[] | 685.79944 | null |
WEPS1982
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 624.236064 |
kJ/mol
|
MOPAC_2865/PM7_reference
|
Lysine
| 2,865 | 0 | 1 |
NCCCCC(C(=O)O)N
|
3.1.0
|
NCCCCC(N)C(=O)O
|
2024.03.5
|
C(CCN)CC(C(=O)O)N
|
20240905
|
[
"PM7"
] |
Lysine
HR=PW91D H=-102.5
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24
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[
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6,
6,
8,
6,
6,
6,
6,
7,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
8,
1
] |
[
"H",
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"H",
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"H",
"H",
"H",
"H",
"H",
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"O",
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3.0822999477386475,
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1,
3,
6,
1,
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23,
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5,
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6,
7,
1,
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22,
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7,
19,
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18,
1,
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9,
16,
1,
9,
10,
1,
10,
14,
1,
10,
13,
1,
23,
24,
1
] | -428.86 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -448.512248 |
kJ/mol
|
MOPAC_2866/PM7_reference
|
m-Amino phenol
| 2,866 | 0 | 1 |
Nc1cccc(c1)O
|
3.1.0
|
Nc1cccc(O)c1
|
2024.03.5
|
C1=CC(=CC(=C1)N)O
|
20240905
|
[
"PM7"
] |
m-Amino phenol
H=-23.6 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
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[
8,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
7,
1,
1,
1
] |
[
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"C",
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"C",
"H",
"H",
"H",
"H",
"N",
"H",
"H",
"H"
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[
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0,
0,
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0,
0,
2.0950000286102295,
0,
1.1884000301361084,
3.4858999252319336,
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3.4546000957489014,
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[
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1,
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11,
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6,
12,
1,
6,
7,
1,
7,
13,
1,
12,
15,
1,
12,
14,
1
] | -98.7424 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -106.415856 |
kJ/mol
|
MOPAC_2867/PM7_reference
|
m-Aminobenzoic acid
| 2,867 | 0 | 1 |
Nc1cccc(c1)C(=O)O
|
3.1.0
|
Nc1cccc(C(=O)O)c1
|
2024.03.5
|
C1=CC(=CC(=C1)C(=O)O)N
|
20240905
|
[
"PM7"
] |
m-Aminobenzoic acid
H=-69.15 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
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[
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6,
6,
6,
6,
7,
6,
8,
8,
1,
1,
1,
1,
1,
1,
1
] |
[
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"N",
"C",
"O",
"O",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
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[
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0,
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0,
1.215999960899353,
1.3980000019073486,
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2.4286000728607178,
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0.0005000000237487257,
2.398400068283081,
1.9428999423980713,
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3.3721001148223877
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[
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14,
1,
7,
13,
1,
8,
10,
2,
8,
9,
1,
9,
16,
1
] | -289.3236 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -279.821736 |
kJ/mol
|
MOPAC_2868/PM7_reference
|
m-Cresol
| 2,868 | 0 | 1 |
Cc1cccc(c1)O
|
3.1.0
|
Cc1cccc(O)c1
|
2024.03.5
|
CC1=CC=CC(=C1)O
|
20240905
|
[
"PM7"
] |
m-Cresol
H=-31.94 HR=NIST
|
[
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2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
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[
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6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1
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[
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"H",
"H",
"H",
"H",
"H",
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"H",
"H"
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[
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0,
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1.32260000705719,
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3.9540998935699463,
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2.279400110244751,
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[
1,
8,
1,
1,
2,
2,
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1,
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9,
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3,
1,
3,
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1,
3,
4,
2,
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5,
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6,
12,
1,
7,
13,
1,
7,
14,
1,
7,
15,
1,
8,
16,
1
] | -133.63696 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -135.063704 |
kJ/mol
|
MOPAC_2869/PM7_reference
|
m-Dicyanobenzene
| 2,869 | 0 | 1 |
N#Cc1cccc(c1)C#N
|
3.1.0
|
N#Cc1cccc(C#N)c1
|
2024.03.5
|
C1=CC(=CC(=C1)C#N)C#N
|
20240905
|
[
"PM7"
] |
m-Dicyanobenzene
H=86.69 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14
] |
[
6,
6,
6,
6,
6,
6,
6,
7,
6,
7,
1,
1,
1,
1
] |
[
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"C",
"C",
"C",
"C",
"C",
"N",
"C",
"N",
"H",
"H",
"H",
"H"
] |
[
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0,
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1.3955999612808228,
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0.0006000000284984708,
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3.509200096130371,
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4.666299819946289,
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0.00039999998989515007,
1.2030999660491943,
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[
1,
14,
1,
1,
2,
2,
1,
6,
1,
2,
11,
1,
2,
3,
1,
3,
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1,
3,
4,
2,
4,
5,
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4,
12,
1,
5,
6,
2,
5,
9,
1,
6,
13,
1,
7,
8,
3,
9,
10,
3
] | 362.71096 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 360.78632 |
kJ/mol
|
MOPAC_2870/PM7_reference
|
m-Dinitrobenzene
| 2,870 | 0 | 1 |
O=N(=O)c1cccc(c1)N(=O)=O
|
3.1.0
|
O=[N+2](=O)c1cccc([N+2](=O)=O)c1
|
2024.03.5
|
C1=CC(=CC(=C1)N(=O)=O)N(=O)=O
|
20240905
|
[
"PM7"
] |
m-Dinitrobenzene
H=11.3 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
] |
[
6,
6,
6,
6,
6,
6,
1,
7,
1,
1,
1,
7,
8,
8,
8,
8
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"N",
"H",
"H",
"H",
"N",
"O",
"O",
"O",
"O"
] |
[
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0.004999999888241291,
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2.780600070953369,
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0.7235000133514404,
1.2015000581741333,
0.027799999341368675,
0.6862999796867371,
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2.118799924850464,
1.2138999700546265,
0.010599999688565731,
2.078900098800659,
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2.4658000469207764,
0.10040000081062317,
0.13019999861717224,
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2.680000066757202,
2.1628000736236572,
0.048900000751018524,
2.6238999366760254,
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4.2399001121521,
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4.830699920654297,
1.026900053024292,
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4.787499904632568,
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2.419300079345703,
0.12919999659061432,
0.6460999846458435,
3.496500015258789,
0.12770000100135803
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[
1,
4,
2,
1,
7,
1,
1,
3,
1,
2,
6,
2,
2,
12,
1,
2,
5,
1,
3,
5,
2,
3,
8,
1,
4,
9,
1,
4,
6,
1,
5,
10,
1,
6,
11,
1,
8,
16,
2,
8,
15,
2,
12,
14,
2,
12,
13,
2
] | 47.2792 | null |
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 72.182368 |
kJ/mol
|
MOPAC_2871/PM7_reference
|
m-Hydroxybiphenyl
| 2,871 | 0 | 1 |
Oc1cccc(c1)c1ccccc1
|
3.1.0
|
Oc1cccc(-c2ccccc2)c1
|
2024.03.5
|
C1=CC=C(C=C1)C2=CC(=CC=C2)O
|
20240905
|
[
"PM7"
] |
m-Hydroxybiphenyl
H=5.1 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
8,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"C",
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"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
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0,
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1.3933000564575195,
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2.414299964904785,
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2.1266000270843506,
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1.0347000360488892,
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3.3584001064300537,
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1.2065000534057617,
1.1996999979019165,
1.8207000494003296,
4.392399787902832,
2.4270999431610107,
1.837399959564209,
6.544400215148926,
3.206399917602539,
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3.2465999126434326,
4.7204999923706055,
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4.842299938201904,
4.065299987792969,
0.014600000344216824,
7.063899993896484
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[
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1,
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1,
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1,
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16,
1,
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2,
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5,
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6,
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7,
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20,
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11,
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10,
23,
1,
11,
12,
1,
11,
13,
1,
12,
21,
1,
13,
22,
1
] | 21.3384 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 1.635944 |
kJ/mol
|
MOPAC_2872/PM7_reference
|
m-Iodotoluene
| 2,872 | 0 | 1 |
Cc1cccc(c1)I
|
3.1.0
|
Cc1cccc(I)c1
|
2024.03.5
|
CC1=CC(=CC=C1)I
|
20240905
|
[
"PM7"
] |
m-Iodotoluene
H=31.9 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
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[
6,
6,
6,
6,
6,
6,
53,
1,
1,
6,
1,
1,
1,
1,
1
] |
[
"C",
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"C",
"C",
"C",
"I",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H"
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[
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0.00009999999747378752,
1.1813000440597534,
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0.00019999999494757503,
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[
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5,
11,
1,
6,
12,
1,
8,
10,
1,
9,
10,
1,
10,
13,
1
] | 133.4696 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 120.202136 |
kJ/mol
|
MOPAC_2873/PM7_reference
|
m-Methylbenzoic acid
| 2,873 | 0 | 1 |
Cc1cccc(c1)C(=O)O
|
3.1.0
|
Cc1cccc(C(=O)O)c1
|
2024.03.5
|
CC1=CC(=CC=C1)C(=O)O
|
20240905
|
[
"PM7"
] |
m-Methylbenzoic acid
H=-78.37 HR=NIST
|
[
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4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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17,
18
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[
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6,
6,
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6,
1,
1,
1,
1,
1,
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1,
1
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[
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"H",
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"H",
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8,
1,
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15,
1,
10,
17,
1,
10,
18,
1,
10,
16,
1
] | -327.90008 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -317.030048 |
kJ/mol
|
MOPAC_2874/PM7_reference
|
m-Nitroaniline
| 2,874 | 0 | 1 |
Nc1cccc(c1)N(=O)=O
|
3.1.0
|
Nc1cccc([N+2](=O)=O)c1
|
2024.03.5
|
C1=CC(=CC(=C1)N)N(=O)=O
|
20240905
|
[
"PM7"
] |
m-Nitroaniline
H=14.9 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
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[
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6,
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6,
6,
6,
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7,
8,
8,
1,
1,
1,
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1,
1
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[
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[
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6,
13,
1,
7,
15,
1,
7,
12,
1,
8,
10,
2,
8,
9,
2
] | 62.3416 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 69.47532 |
kJ/mol
|
MOPAC_2875/PM7_reference
|
m-Nitrophenol
| 2,875 | 0 | 1 |
Oc1cccc(c1)N(=O)=O
|
3.1.0
|
O=[N+2](=O)c1cccc(O)c1
|
2024.03.5
|
C1=CC(=CC(=C1)O)N(=O)=O
|
20240905
|
[
"PM7"
] |
m-Nitrophenol
H=-25.22 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15
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[
6,
6,
6,
6,
6,
6,
8,
7,
8,
8,
1,
1,
1,
1,
1
] |
[
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[
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0,
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0,
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1.3588999509811401,
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[
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5,
8,
1,
6,
15,
1,
7,
14,
1,
8,
10,
2,
8,
9,
2
] | -105.52048 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -105.52048 |
kJ/mol
|
MOPAC_2876/PM7_reference
|
m-Salicylic acid
| 2,876 | 0 | 1 |
Oc1cccc(c1)C(=O)O
|
3.1.0
|
O=C(O)c1cccc(O)c1
|
2024.03.5
|
C1=CC(=CC(=C1)O)C(=O)O
|
20240905
|
[
"PM7"
] |
m-Salicylic acid
H=-112.1 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16
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[
6,
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6,
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1,
8,
1,
1,
1,
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8,
1,
1
] |
[
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0.00430000014603138,
4.356599807739258,
2.9655001163482666,
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[
1,
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2,
2,
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1,
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3,
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3,
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11,
1,
8,
16,
1,
12,
14,
1,
12,
13,
2,
14,
15,
1
] | -469.0264 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -460.968016 |
kJ/mol
|
MOPAC_2877/PM7_reference
|
m-tert-Butylphenol
| 2,877 | 0 | 1 |
Oc1cccc(c1)C(C)(C)C
|
3.1.0
|
CC(C)(C)c1cccc(O)c1
|
2024.03.5
|
CC(C)(C)C1=CC=CC(=C1)O
|
20240905
|
[
"PM7"
] |
m-tert-Butylphenol
H=-44.26 HR=NIST
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25
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[
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1,
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1,
1,
1,
1,
1,
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1,
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1
] |
[
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0.03840000182390213,
5.875500202178955,
3.8413000106811523,
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0.4731000065803528
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23,
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22,
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24,
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25,
1
] | -185.18384 | null |
NIST
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -195.882328 |
kJ/mol
|
MOPAC_2878/PM7_reference
|
m-Toluidine
| 2,878 | 0 | 1 |
Cc1cccc(c1)N
|
3.1.0
|
Cc1cccc(N)c1
|
2024.03.5
|
CC1=CC(=CC=C1)N
|
20240905
|
[
"PM7"
] |
m-Toluidine
H=14.6 HR=NIST S=84.25 CP=30.0
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17
] |
[
7,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
1,
1,
1,
1,
1
] |
[
"N",
"C",
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0.00019999999494757503,
0.0017000000225380063,
0.06629999727010727,
0.07270000129938126,
-1.3803000450134277,
0.06859999895095825,
-1.111299991607666,
-2.1440000534057617,
0.06260000169277191,
-1.0205999612808228,
-3.5299999713897705,
0.051899999380111694,
0.21770000457763672,
-4.166399955749512,
0.04809999838471413,
1.392199993133545,
-3.4049999713897705,
0.05530000105500221,
1.3300000429153442,
-2.0157999992370605,
0.06639999896287918,
2.7135000228881836,
-4.099699974060059,
0.05079999938607216,
0.8216999769210815,
0.557200014591217,
0.09440000355243683,
-0.8762000203132629,
0.4666999876499176,
0.0917000025510788,
-2.0780999660491943,
-1.6562999486923218,
0.06480000168085098,
-1.932800054550171,
-4.127399921417236,
0.04619999974966049,
0.27300000190734863,
-5.2494001388549805,
0.039400000125169754,
2.2374000549316406,
-1.4242000579833984,
0.0714000016450882,
2.8208000659942627,
-4.750100135803223,
0.9318000078201294,
2.8213999271392822,
-4.737400054931641,
-0.8395000100135803,
3.562000036239624,
-3.4040000438690186,
0.0560000017285347
] |
[
1,
2,
1,
1,
10,
1,
1,
9,
1,
2,
3,
2,
2,
7,
1,
3,
4,
1,
3,
11,
1,
4,
12,
1,
4,
5,
2,
5,
13,
1,
5,
6,
1,
6,
8,
1,
6,
7,
2,
7,
14,
1,
8,
16,
1,
8,
17,
1,
8,
15,
1
] | 61.0864 | null |
NIST
|
kJ/mol
| null | null | null | null | 352.502 |
J/mol/K
| 125.52 |
J/mol/K
| null | null | null | 47.333592 |
kJ/mol
|
MOPAC_2879/PM7_reference
|
m-Xylene
| 2,879 | 0 | 1 |
Cc1cccc(c1)C
|
3.1.0
|
Cc1cccc(C)c1
|
2024.03.5
|
CC1=CC(=CC=C1)C
|
20240905
|
[
"PM7"
] |
m-Xylene
H=4.14,0.18 HR=C&P1970
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18
] |
[
6,
6,
6,
6,
6,
6,
1,
1,
6,
1,
1,
6,
1,
1,
1,
1,
1,
1
] |
[
"C",
"C",
"C",
"C",
"C",
"C",
"H",
"H",
"C",
"H",
"H",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
2.793800115585327,
0,
0,
0.7008000016212463,
0,
-1.2051000595092773,
0.6970999836921692,
-0.0008999999845400453,
1.2089999914169312,
2.0920000076293945,
-0.0003000000142492354,
-1.2096999883651733,
2.0947000980377197,
-0.0010000000474974513,
1.2063000202178955,
-1.086400032043457,
-0.0010000000474974513,
-0.0052999998442828655,
0.1542000025510788,
0.00009999999747378752,
-2.146699905395508,
-0.036400001496076584,
-0.0019000000320374966,
2.5083000659942627,
2.6340999603271484,
0.00009999999747378752,
-2.1512999534606934,
2.634500026702881,
-0.0012000000569969416,
2.149399995803833,
4.285600185394287,
0.00430000014603138,
-0.012299999594688416,
4.67609977722168,
0.9003999829292297,
-0.5174999833106995,
4.7195000648498535,
-0.011500000022351742,
0.9961000084877014,
4.682400226593018,
-0.8709999918937683,
-0.5478000044822693,
0.21580000221729279,
-0.8898000121116638,
3.106800079345703,
0.22059999406337738,
0.8813999891281128,
3.1113998889923096,
-1.1269999742507935,
0.0013000000035390258,
2.3808000087738037
] |
[
1,
3,
2,
1,
7,
1,
1,
4,
1,
2,
5,
2,
2,
12,
1,
2,
6,
1,
3,
8,
1,
3,
5,
1,
4,
6,
2,
4,
9,
1,
5,
10,
1,
6,
11,
1,
9,
18,
1,
9,
16,
1,
9,
17,
1,
12,
15,
1,
12,
13,
1,
12,
14,
1
] | 17.32176 |
0.75312
|
C&P1970
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 14.121 |
kJ/mol
|
MOPAC_2880/PM7_reference
|
Magnesium bromide
| 2,880 | 0 | 2 |
[Mg]Br
|
3.1.0
|
[MgH2-]Br
|
2024.03.5
|
[Mg]Br
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium bromide
H=-8.4 HR=JANAF86
|
[
1,
2
] |
[
12,
35
] |
[
"Mg",
"Br"
] |
[
0,
0,
0,
2.4554998874664307,
0,
0
] |
[
1,
2,
1
] | -35.1456 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 170.000104 |
kJ/mol
|
MOPAC_2881/PM7_reference
|
Magnesium chloride fluoride
| 2,881 | 0 | 1 |
F[Mg]Cl
|
3.1.0
|
F[Mg]Cl
|
2024.03.5
|
F[Mg]Cl
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium chloride fluoride
H=-138.1 HR=GPSS1993
|
[
1,
2,
3
] |
[
12,
9,
17
] |
[
"Mg",
"F",
"Cl"
] |
[
0,
0,
0,
1.719499945640564,
0,
0,
-2.129300117492676,
0,
0
] |
[
1,
3,
1,
1,
2,
1
] | -577.8104 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -475.151776 |
kJ/mol
|
MOPAC_2882/PM7_reference
|
Magnesium chloride
| 2,882 | 0 | 2 |
[Mg]Cl
|
3.1.0
|
[MgH2-]Cl
|
2024.03.5
|
[Mg]Cl
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium chloride
H=-10.3 HR=JANAF86
|
[
1,
2
] |
[
12,
17
] |
[
"Mg",
"Cl"
] |
[
0,
0,
0,
2.201900005340576,
0,
0
] |
[
1,
2,
1
] | -43.0952 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -20.535072 |
kJ/mol
|
MOPAC_2883/PM7_reference
|
Magnesium cyanide hydroxide
| 2,883 | 0 | 1 |
O[Mg]C#N
|
3.1.0
|
N#C[Mg]O
|
2024.03.5
|
C(#N)[Mg]O
|
20240905
|
[
"PM7"
] |
Magnesium cyanide hydroxide
H=-30.8 HR=GPSS1993
|
[
1,
2,
3,
4,
5
] |
[
12,
6,
8,
7,
1
] |
[
"Mg",
"C",
"O",
"N",
"H"
] |
[
0,
0,
0,
2.015899896621704,
0,
0,
-1.6967999935150146,
0.0010000000474974513,
0,
3.171099901199341,
0,
-0.0005000000237487257,
-2.5678000450134277,
0.001500000013038516,
-0.00279999990016222
] |
[
1,
2,
1,
1,
3,
1,
2,
4,
3,
3,
5,
1
] | -128.8672 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -143.0928 |
kJ/mol
|
MOPAC_2884/PM7_reference
|
Magnesium cyanide
| 2,884 | 0 | 1 |
N#C[Mg]C#N
|
3.1.0
|
N#C[Mg]C#N
|
2024.03.5
|
C(#N)[Mg]C#N
|
20240905
|
[
"PM7"
] |
Magnesium cyanide
H=60.5 HR=GPSS1993
|
[
1,
2,
3,
4,
5
] |
[
12,
6,
6,
7,
7
] |
[
"Mg",
"C",
"C",
"N",
"N"
] |
[
0,
0,
0,
2.0269999504089355,
0,
0,
-2.026900053024292,
0,
-0.017500000074505806,
3.1816999912261963,
0.0006000000284984708,
0,
-3.1816000938415527,
-0.0010999999940395355,
-0.02759999968111515
] |
[
1,
3,
1,
1,
2,
1,
2,
4,
3,
3,
5,
3
] | 253.132 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 239.76412 |
kJ/mol
|
MOPAC_2885/PM7_reference
|
Magnesium di-acetylacetonate
| 2,885 | 0 | 1 |
CC(=CC(=O)C)O[Mg]OC(=CC(=O)C)C
|
3.1.0
|
CC(=O)C=C(C)O[Mg]OC(C)=CC(C)=O
|
2024.03.5
|
CC(=CC(=O)C)O[Mg]OC(=CC(=O)C)C
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Magnesium di-acetylacetonate
H=-273.2 HR=R1988
|
[
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29
] |
[
12,
6,
6,
6,
8,
8,
1,
6,
6,
1,
1,
1,
1,
1,
1,
6,
6,
6,
8,
8,
1,
6,
6,
1,
1,
1,
1,
1,
1
] |
[
"Mg",
"C",
"C",
"C",
"O",
"O",
"H",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H",
"C",
"C",
"C",
"O",
"O",
"H",
"C",
"C",
"H",
"H",
"H",
"H",
"H",
"H"
] |
[
0,
0,
0,
3.121999979019165,
0,
0,
2.489799976348877,
1.248900055885315,
0,
2.489799976348877,
-1.248900055885315,
0,
1.250599980354309,
1.4586999416351318,
0,
1.250599980354309,
-1.4586999416351318,
0,
4.207499980926514,
0,
0,
3.318000078201294,
2.504199981689453,
0,
3.318000078201294,
-2.504199981689453,
0,
2.6816999912261963,
3.4031999111175537,
0,
3.9625000953674316,
2.5529000759124756,
0.8873000144958496,
3.9625000953674316,
2.5529000759124756,
-0.8873000144958496,
2.6816999912261963,
-3.4031999111175537,
0,
3.9625000953674316,
-2.5529000759124756,
-0.8873000144958496,
3.9625000953674316,
-2.5529000759124756,
0.8873000144958496,
-3.121999979019165,
0,
0,
-2.489799976348877,
0,
-1.248900055885315,
-2.489799976348877,
0,
1.248900055885315,
-1.250599980354309,
0,
-1.4586999416351318,
-1.250599980354309,
0,
1.4586999416351318,
-4.207499980926514,
0,
0,
-3.318000078201294,
0,
-2.504199981689453,
-3.318000078201294,
0,
2.504199981689453,
-2.6816999912261963,
0,
-3.4031999111175537,
-3.9625000953674316,
-0.8873000144958496,
-2.5529000759124756,
-3.9625000953674316,
0.8873000144958496,
-2.5529000759124756,
-2.6816999912261963,
0,
3.4031999111175537,
-3.9625000953674316,
0.8873000144958496,
2.5529000759124756,
-3.9625000953674316,
-0.8873000144958496,
2.5529000759124756
] |
[
1,
5,
1,
1,
20,
1,
2,
7,
1,
2,
4,
1,
2,
3,
2,
3,
8,
1,
3,
5,
1,
4,
9,
1,
4,
6,
2,
8,
12,
1,
8,
10,
1,
8,
11,
1,
9,
14,
1,
9,
13,
1,
9,
15,
1,
16,
17,
1,
16,
21,
1,
16,
18,
2,
17,
22,
1,
17,
19,
2,
18,
20,
1,
18,
23,
1,
22,
24,
1,
22,
26,
1,
22,
25,
1,
23,
28,
1,
23,
29,
1,
23,
27,
1
] | -1,143.0688 | null |
R1988
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,144.424416 |
kJ/mol
|
MOPAC_2886/PM7_reference
|
Magnesium di-hydrosulfide
| 2,886 | 0 | 1 |
S[Mg]S
|
3.1.0
|
S[Mg]S
|
2024.03.5
|
[Mg](S)S
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium di-hydrosulfide
H=-26.5 HR=GPSS1993
|
[
1,
2,
3,
4,
5
] |
[
12,
16,
1,
16,
1
] |
[
"Mg",
"S",
"H",
"S",
"H"
] |
[
0,
0,
0,
2.081899881362915,
0,
0,
2.367799997329712,
0,
1.313099980354309,
-2.0817999839782715,
-0.00009999999747378752,
-0.023800000548362732,
-2.3828001022338867,
0.004000000189989805,
1.2858999967575073
] |
[
1,
4,
1,
1,
2,
1,
2,
3,
1,
4,
5,
1
] | -110.876 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -180.49776 |
kJ/mol
|
MOPAC_2887/PM7_reference
|
Magnesium di-hydroxide
| 2,887 | 0 | 1 |
O[Mg]O
|
3.1.0
|
O[Mg]O
|
2024.03.5
|
O[Mg]O
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium di-hydroxide
H=-113.8 HR=PW91D
|
[
1,
2,
3,
4,
5
] |
[
12,
8,
1,
8,
1
] |
[
"Mg",
"O",
"H",
"O",
"H"
] |
[
0,
0,
0,
1.7160999774932861,
0,
0,
2.5804998874664307,
0.006099999882280827,
0,
-1.7160999774932861,
0.010099999606609344,
0,
-2.580399990081787,
0.020800000056624413,
0
] |
[
1,
2,
1,
1,
4,
1,
2,
3,
1,
4,
5,
1
] | -476.1392 | null |
PW91D
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -469.88412 |
kJ/mol
|
MOPAC_2888/PM7_reference
|
Magnesium dibromide, dimer
| 2,888 | 0 | 1 |
Br[Mg]Br.Br[Mg]Br
|
3.1.0
|
Br[Mg]Br.Br[Mg]Br
|
2024.03.5
|
[Mg](Br)Br.[Mg](Br)Br
|
20240905
|
[
"PM7"
] |
Magnesium dibromide, dimer
H=-183.5,5.0 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6
] |
[
35,
12,
35,
12,
35,
35
] |
[
"Br",
"Mg",
"Br",
"Mg",
"Br",
"Br"
] |
[
0,
0,
0,
2.488100051879883,
0,
0,
4.270400047302246,
0,
1.9358999729156494,
6.038899898529053,
0.0007999999797903001,
-0.019200000911951065,
4.25629997253418,
0.00039999998989515007,
-1.9510999917984009,
8.526800155639648,
0.0017999999690800905,
0.015399999916553497
] |
[
1,
2,
1,
2,
3,
1,
4,
5,
1,
4,
6,
1
] | -767.764 |
20.92
|
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -599.123696 |
kJ/mol
|
MOPAC_2889/PM7_reference
|
Magnesium dibromide
| 2,889 | 0 | 1 |
Br[Mg]Br
|
3.1.0
|
Br[Mg]Br
|
2024.03.5
|
[Mg](Br)Br
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Magnesium dibromide
H=-72.4,2.5 HR=JANAF86
|
[
1,
2,
3
] |
[
35,
12,
35
] |
[
"Br",
"Mg",
"Br"
] |
[
0,
0,
0,
2.482100009918213,
0,
0,
4.964300155639648,
0,
0.00009999999747378752
] |
[
1,
2,
1,
2,
3,
1
] | -302.9216 |
10.46
|
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -211.183216 |
kJ/mol
|
MOPAC_2890/PM7_reference
|
Magnesium dichloride, dimer
| 2,890 | 0 | 1 |
Cl[Mg]Cl.Cl[Mg]Cl
|
3.1.0
|
Cl[Mg]Cl.Cl[Mg]Cl
|
2024.03.5
|
[Mg](Cl)Cl.[Mg](Cl)Cl
|
20240905
|
[
"PM7"
] |
Magnesium dichloride, dimer
H=-228.1,7.0 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6
] |
[
17,
12,
17,
12,
17,
17
] |
[
"Cl",
"Mg",
"Cl",
"Mg",
"Cl",
"Cl"
] |
[
0,
0,
0,
2.1340999603271484,
0,
0,
3.7400999069213867,
0,
1.6516000032424927,
5.404600143432617,
-0.001500000013038516,
0.054099999368190765,
3.7950000762939453,
-0.0010000000474974513,
-1.601099967956543,
7.537300109863281,
-0.0034000000450760126,
0.1289999932050705
] |
[
1,
2,
1,
2,
3,
1,
4,
5,
1,
4,
6,
1
] | -954.3704 |
29.288
|
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -890.526744 |
kJ/mol
|
MOPAC_2891/PM7_reference
|
Magnesium dichloride
| 2,891 | 0 | 1 |
Cl[Mg]Cl
|
3.1.0
|
Cl[Mg]Cl
|
2024.03.5
|
[Mg](Cl)Cl
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Magnesium dichloride
I=10.5 IR=LLNBS82 H=-93.8 HR=JANAF86
|
[
1,
2,
3
] |
[
17,
12,
17
] |
[
"Cl",
"Mg",
"Cl"
] |
[
0,
0,
0,
2.129300117492676,
0,
0,
4.258500099182129,
0,
0.002199999988079071
] |
[
1,
2,
1,
2,
3,
1
] | -392.4592 | null |
JANAF86
|
kJ/mol
| 10.5 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -344.167472 |
kJ/mol
|
MOPAC_2892/PM7_reference
|
Magnesium difluoride, dimer
| 2,892 | 0 | 1 |
F[Mg]F.F[Mg]F
|
3.1.0
|
F[Mg]F.F[Mg]F
|
2024.03.5
|
F[Mg]F.F[Mg]F
|
20240905
|
[
"PM7"
] |
Magnesium difluoride, dimer
H=-410.7,9.0 HR=JANAF86
|
[
1,
2,
3,
4,
5,
6
] |
[
9,
12,
9,
12,
9,
9
] |
[
"F",
"Mg",
"F",
"Mg",
"F",
"F"
] |
[
0,
0,
0,
1.892699956893921,
0,
0,
1.3741999864578247,
0,
1.8205000162124634,
-0.5194000005722046,
-0.00009999999747378752,
1.8223999738693237,
-1.9031000137329102,
-0.0003000000142492354,
2.868000030517578,
3.277100086212158,
-0.00009999999747378752,
-1.044800043106079
] |
[
1,
2,
1,
2,
6,
1,
3,
4,
1,
4,
5,
1
] | -1,718.3688 |
37.656
|
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -1,389.920616 |
kJ/mol
|
MOPAC_2893/PM7_reference
|
Magnesium difluoride
| 2,893 | 0 | 1 |
F[Mg]F
|
3.1.0
|
F[Mg]F
|
2024.03.5
|
F[Mg]F
|
20240905
|
[
"SYMMETRY",
"PM7"
] |
Magnesium difluoride
H=-173.0 HR=WEPS1982 I=13.3 IR=RDSH1977
|
[
1,
2,
3
] |
[
9,
12,
9
] |
[
"F",
"Mg",
"F"
] |
[
0,
0,
0,
1.7318999767303467,
0,
0,
3.4637999534606934,
0,
0.00860000029206276
] |
[
1,
2,
1,
2,
3,
1
] | -723.832 | null |
WEPS1982
|
kJ/mol
| 13.3 | null |
RDSH1977
|
eV
| null | null | null | null | null | null | null | -583.613608 |
kJ/mol
|
MOPAC_2894/PM7_reference
|
Magnesium diiodide
| 2,894 | 0 | 1 |
I[Mg]I
|
3.1.0
|
I[Mg]I
|
2024.03.5
|
[Mg](I)I
|
20240905
|
[
"PM7"
] |
Magnesium diiodide
H=-38.3 HR=NIST I=9.57 IR=LLNBS82
|
[
1,
2,
3
] |
[
12,
53,
53
] |
[
"Mg",
"I",
"I"
] |
[
0,
0,
0,
2.6089000701904297,
0,
0,
-2.6089000701904297,
0,
-0.00009999999747378752
] |
[
1,
3,
1,
1,
2,
1
] | -160.2472 | null |
NIST
|
kJ/mol
| 9.57 | null |
LLNBS82
|
eV
| null | null | null | null | null | null | null | -152.628136 |
kJ/mol
|
MOPAC_2895/PM7_reference
|
Magnesium fluoride
| 2,895 | 0 | 2 |
F[Mg]
|
3.1.0
|
F[MgH2-]
|
2024.03.5
|
F[Mg]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium fluoride
H=-56.6,2.0 HR=JANAF86
|
[
1,
2
] |
[
12,
9
] |
[
"Mg",
"F"
] |
[
0,
0,
0,
1.7065000534057617,
0,
0
] |
[
1,
2,
1
] | -236.8144 |
8.368
|
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -5.3346 |
kJ/mol
|
MOPAC_2896/PM7_reference
|
Magnesium hydride (MgH)
| 2,896 | 0 | 2 |
[MgH]
|
3.1.0
|
[MgH3-]
|
2024.03.5
|
[MgH]
|
20240905
|
[
"PM7"
] |
Magnesium hydride (MgH)
H=40.5 HR=JANAF86
|
[
1,
2
] |
[
1,
12
] |
[
"H",
"Mg"
] |
[
0,
0,
0,
1.676300048828125,
0,
0
] |
[
1,
2,
1
] | 169.452 | null |
JANAF86
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 344.21768 |
kJ/mol
|
MOPAC_2897/PM7_reference
|
Magnesium hydride (MgH2)
| 2,897 | 0 | 1 |
[MgH2]
|
3.1.0
|
[MgH2]
|
2024.03.5
|
[MgH2]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium hydride (MgH2)
H=37.5 HR=GPSS1993
|
[
1,
2,
3
] |
[
12,
1,
1
] |
[
"Mg",
"H",
"H"
] |
[
0,
0,
0,
1.6900999546051025,
0,
0,
-1.6900999546051025,
0,
-0.003000000026077032
] |
[
1,
3,
1,
1,
2,
1
] | 156.9 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 158.033864 |
kJ/mol
|
MOPAC_2898/PM7_reference
|
Magnesium hydride chloride
| 2,898 | 0 | 1 |
[MgH]Cl
|
3.1.0
|
[MgH]Cl
|
2024.03.5
|
[MgH]Cl
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium hydride chloride
H=-29.9 HR=GPSS1993
|
[
1,
2,
3
] |
[
12,
1,
17
] |
[
"Mg",
"H",
"Cl"
] |
[
0,
0,
0,
1.676800012588501,
0,
0,
-2.1846001148223877,
0,
-0.0006000000284984708
] |
[
1,
3,
1,
1,
2,
1
] | -125.1016 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -154.950256 |
kJ/mol
|
MOPAC_2899/PM7_reference
|
Magnesium hydride cyanide
| 2,899 | 0 | 1 |
[MgH]C#N
|
3.1.0
|
N#C[MgH]
|
2024.03.5
|
C(#N)[MgH]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium hydride cyanide
H=51.4 HR=GPSS1993
|
[
1,
2,
3,
4
] |
[
12,
1,
6,
7
] |
[
"Mg",
"H",
"C",
"N"
] |
[
0,
0,
0,
1.6783000230789185,
0,
0,
-2.0592000484466553,
0,
0,
-3.214600086212158,
0,
0
] |
[
1,
3,
1,
1,
2,
1,
3,
4,
3
] | 215.0576 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | 168.862056 |
kJ/mol
|
MOPAC_2900/PM7_reference
|
Magnesium hydride fluoride
| 2,900 | 0 | 1 |
F[MgH]
|
3.1.0
|
F[MgH]
|
2024.03.5
|
F[MgH]
|
20240905
|
[
"GEO-OK",
"PM7"
] |
Magnesium hydride fluoride
H=-70.3 HR=GPSS1993
|
[
1,
2,
3
] |
[
12,
1,
9
] |
[
"Mg",
"H",
"F"
] |
[
0,
0,
0,
1.6748000383377075,
0,
0,
-1.7365000247955322,
0,
-0.002400000113993883
] |
[
1,
3,
1,
1,
2,
1
] | -294.1352 | null |
GPSS1993
|
kJ/mol
| null | null | null | null | null | null | null | null | null | null | null | -306.473816 |
kJ/mol
|
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