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MOPAC_1009/PM7_reference | Sc(III)O3Cl3 (CORNIG) | 1,009 | 0 | 1 | Cl[Sc](Cl)Cl.COCCOCCOC | 3.1.0 | COCCOCCOC.Cl[Sc](Cl)Cl | 2024.03.5 | COCCOCCOC.Cl[Sc](Cl)Cl | 20240905 | [
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MOPAC_1010/PM7_reference | Sc(III)O5Cl2(+) (WATJAC) | 1,010 | 1 | 1 | O1CCOCCOCCOCCOCC1.Cl[Sc+].[Cl] | 3.1.0 | C1COCCOCCOCCOCCO1.Cl[Sc].[Cl-] | 2024.03.5 | C1COCCOCCOCCOCCO1.[Cl].Cl[Sc] | 20240905 | [
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MOPAC_1011/PM7_reference | Sc(III)O6 (HTROPS01) | 1,011 | 0 | 1 | [CH]1C=CC2=C(C=C1)O[Sc]13(O2)(O[C]2C(=CC=CC=C2)O3)O[C]2C(=CC=CC=C2)O1.Oc1cccccc1=O | 3.1.0 | C1=CC=C2O[Sc]34(OC5=CC=CC=C[C-]5O3)(OC3=C(C=C[CH-]C=C3)O4)O[C-]2C=C1.O=c1cccccc1O | 2024.03.5 | C1=CC=C(C(=O)C=C1)O.C1=CC=C2[C](C=C1)O[Sc]34(OC5=C(C=C[CH]C=C5)O3)(O[C]6C=CC=CC=C6O4)O2 | 20240905 | [
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MOPAC_1016/PM7_reference | Selenium tetrafluoride | 1,016 | 0 | 1 | F[Se]F.[F].[F] | 3.1.0 | F[Se]F.[F-].[F-] | 2024.03.5 | [F].[F].F[Se]F | 20240905 | [
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MOPAC_1018/PM7_reference | SiI2CSi (QUJSET) | 1,018 | 0 | 1 | I[Si]([Si](C([Si](C)(C)C)[Si](C)(C)C)(I)I)(C([Si](C)(C)C)[Si](C)(C)C)I | 3.1.0 | C[Si](C)(C)C([Si](C)(C)C)[Si](I)(I)[Si](I)(I)C([Si](C)(C)C)[Si](C)(C)C | 2024.03.5 | C[Si](C)(C)C([Si](C)(C)C)[Si]([Si](C([Si](C)(C)C)[Si](C)(C)C)(I)I)(I)I | 20240905 | [
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MOPAC_1019/PM7_reference | Silver(I) dicyanide, anion | 1,019 | -1 | 1 | [C-](#N)[Ag]#C[N] | 3.1.0 | N#C[Ag]#C[N-2] | 2024.03.5 | C(#N)[Ag]#C[N] | 20240905 | [
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H=50.4 HR=PW91D | [
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MOPAC_1020/PM7_reference | Sn(IV)(H2O)6 | 1,020 | 4 | 1 | O.O.O.O.O.O.[Sn+4] | 3.1.0 | O.O.O.O.O.O.[SnH2] | 2024.03.5 | O.O.O.O.O.O.[Sn] | 20240905 | [
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MOPAC_1021/PM7_reference | Ta(CO)4O3 (DUSWIX) | 1,021 | 0 | 1 | C1CCCO1.O=[C][Ta]1([C]=O)([C]=O)([C]=O)O[C](C)C=C(O1)C | 3.1.0 | C1CCOC1.CC1=C[C-](C)O[Ta]([C-]=O)([C-]=O)([C-]=O)([C-]=O)O1 | 2024.03.5 | CC1=C[C](C)O[Ta]([C]=O)([C]=O)([C]=O)([C]=O)O1.C1CCOC1 | 20240905 | [
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MOPAC_1022/PM7_reference | Ta(Cp)(CO)4 (GISFIX) | 1,022 | 0 | 1 | O=[C][Ta](C1C=CC=C1)([C]=O)([C]=O)[C]=O | 3.1.0 | O=[C-][Ta]([C-]=O)([C-]=O)([C-]=O)C1C=CC=C1 | 2024.03.5 | C1=CC(C=C1)[Ta]([C]=O)([C]=O)([C]=O)[C]=O | 20240905 | [
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MOPAC_1023/PM7_reference | Ta(Cp)2Cl2 (KOKPIJ) | 1,023 | 0 | 2 | Cl[Ta](C1C=CC=C1)(C1C=CC=C1)Cl | 3.1.0 | Cl[Ta](Cl)(C1C=CC=C1)C1C=CC=C1 | 2024.03.5 | C1=CC(C=C1)[Ta](C2C=CC=C2)(Cl)Cl | 20240905 | [
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MOPAC_1024/PM7_reference | Ta(Cp)C4Cl2 (CIWFOD10) | 1,024 | 0 | 1 | Cl[Ta](C1C=CC=C1)Cl.C=CC=C | 3.1.0 | C=CC=C.Cl[Ta](Cl)C1C=CC=C1 | 2024.03.5 | C=CC=C.C1=CC(C=C1)[Ta](Cl)Cl | 20240905 | [
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MOPAC_1025/PM7_reference | Ta(IV)C2Cl2N2 (BPYCTA) | 1,025 | 0 | 1 | c1ccc(nc1)c1ccccn1.C[Ta](Cl)(C)(C)C | 3.1.0 | C[Ta](C)(C)(C)Cl.c1ccc(-c2ccccn2)nc1 | 2024.03.5 | C[Ta](C)(C)(C)Cl.C1=CC=NC(=C1)C2=NC=CC=C2 | 20240905 | [
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MOPAC_1026/PM7_reference | Ta(IV)Cl4N2 (LATVUX) | 1,026 | 0 | 2 | Cl[Ta](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(Cl)(Cl)Cl | 3.1.0 | Cl[Ta](Cl)(Cl)(Cl)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1 | 2024.03.5 | C1=C[CH]N(C=C1)[Ta](N2C=CC=C[CH]2)(Cl)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1033/PM7_reference | Tc(Cp)2C (VIXRAV) | 1,033 | 0 | 1 | C1CCC(C1)[Tc](C1C=CC=C1)C1C=CC=C1 | 3.1.0 | C1=CC([Tc](C2C=CC=C2)C2CCCC2)C=C1 | 2024.03.5 | C1CCC(C1)[Tc](C2C=CC=C2)C3C=CC=C3 | 20240905 | [
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MOPAC_1034/PM7_reference | Tc(Cp)2Cl (VICLIC) | 1,034 | 0 | 1 | C1=CC(C=C1)[Tc]C1C=CC=C1.[Cl] | 3.1.0 | C1=CC([Tc]C2C=CC=C2)C=C1.[Cl-] | 2024.03.5 | C1=CC(C=C1)[Tc]C2C=CC=C2.[Cl] | 20240905 | [
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MOPAC_1035/PM7_reference | Tc(II)N4Cl2 (ZOPWAC) | 1,035 | 0 | 2 | Cl[Tc](N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)(N1[CH]C=CC=C1)Cl | 3.1.0 | Cl[Tc](Cl)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)(N1C=CC=C[CH-]1)N1C=CC=C[CH-]1 | 2024.03.5 | C1=C[CH]N(C=C1)[Tc](N2C=CC=C[CH]2)(N3C=CC=C[CH]3)(N4C=CC=C[CH]4)(Cl)Cl | 20240905 | [
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MOPAC_1036/PM7_reference | Tc(III)N3Cl3 (JEVMAY) | 1,036 | 0 | 1 | CC1=C[CH]N(C=C1)[Tc](N1[CH]C=C(C=C1)C)(N1[CH]C=C(C=C1)C)(Cl)(Cl)Cl | 3.1.0 | CC1=C[CH-]N([Tc](Cl)(Cl)(Cl)(N2C=CC(C)=C[CH-]2)N2C=CC(C)=C[CH-]2)C=C1 | 2024.03.5 | CC1=C[CH]N(C=C1)[Tc](N2C=CC(=C[CH]2)C)(N3C=CC(=C[CH]3)C)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1037/PM7_reference | Tc(III)N4Cl2(+) (YOMRUN) | 1,037 | 1 | 1 | C[C][N][Tc+]([N][C]C)([N][C]C)([N][C]C)(Cl)Cl | 3.1.0 | C[C-2][N-][Tc](Cl)(Cl)([N-][C-2]C)([N-][C-2]C)[N-][C-2]C | 2024.03.5 | C[C][N][Tc]([N][C]C)([N][C]C)([N][C]C)(Cl)Cl | 20240905 | [
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MOPAC_1038/PM7_reference | Tc(III)N4O2(-) (BEWRIE) | 1,038 | -1 | 1 | N[Tc-]([NH2][CH2])([NH2][CH2])([O])[O].[CH2]CN | 3.1.0 | [CH2-]CN.[CH2-][NH2+][Tc](N)([O-])([O-])[NH2+][CH2-] | 2024.03.5 | [CH2]CN.[CH2][NH2][Tc](N)([NH2][CH2])([O])[O] | 20240905 | [
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MOPAC_1039/PM7_reference | Tc(III)O6 (KABMIJ) | 1,039 | 0 | 1 | C[C]1C=C(C)O[Tc]23(O1)(O[C](C)C=C(O3)C)O[C](C)C=C(O2)C | 3.1.0 | CC1=C[C-](C)O[Tc]23(O1)(OC(C)=C[C-](C)O2)OC(C)=C[C-](C)O3 | 2024.03.5 | CC1=C[C](C)O[Tc]23(O1)(OC(=C[C](C)O2)C)OC(=C[C](C)O3)C | 20240905 | [
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] | -1,024.2432 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -901.652 | kJ/mol |
MOPAC_1040/PM7_reference | Tc(IV)Cl6(2-) (CIMFEJ) | 1,040 | -2 | 2 | Cl[Tc-2](Cl)(Cl)(Cl)(Cl)Cl | 3.1.0 | Cl[Tc](Cl)(Cl)(Cl)(Cl)Cl | 2024.03.5 | Cl[Tc](Cl)(Cl)(Cl)(Cl)Cl | 20240905 | [
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"UHF",
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H=-169.3 HR=PW91D | [
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MOPAC_1041/PM7_reference | Tc(IV)O6 (VOFHAZ) | 1,041 | 0 | 2 | C1O[Tc]234(OC[C]1CO2)OC[C](CO3)CO4.CN(C)C.CN(C)C | 3.1.0 | C1O[Tc]234(OC[C-]1CO2)OC[C-](CO3)CO4.CN(C)C.CN(C)C | 2024.03.5 | CN(C)C.CN(C)C.C1[C]2CO[Tc]34(O1)(OC2)OC[C](CO3)CO4 | 20240905 | [
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] | -506.264 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -654.507304 | kJ/mol |
MOPAC_1042/PM7_reference | Tc(IV)S2Cl4 (WAJFOD) | 1,042 | 0 | 2 | Cl[Tc]([S]1CCCC1)([S]1CCCC1)(Cl)(Cl)Cl | 3.1.0 | Cl[Tc](Cl)(Cl)(Cl)([S+]1CCCC1)[S+]1CCCC1 | 2024.03.5 | C1CC[S](C1)[Tc]([S]2CCCC2)(Cl)(Cl)(Cl)Cl | 20240905 | [
"UHF",
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H=-106.5 HR=PW91D | [
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] | -445.596 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -481.490536 | kJ/mol |
MOPAC_1043/PM7_reference | Tc(V)C4NO(2-) (PAFHAF) | 1,043 | -2 | 1 | N#C[Tc-2](N=C=S)(C#N)(C#N)(C#N)[O] | 3.1.0 | N#C[Tc]([O-])(C#N)(C#N)(C#N)N=C=S | 2024.03.5 | C(#N)[Tc](C#N)(C#N)(C#N)(N=C=S)[O] | 20240905 | [
"CHARGE=-2",
"UHF",
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] | Tc(V)C4NO(2-) (PAFHAF)
H=115.3 HR=PW91D | [
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] | 482.4152 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | 141.201632 | kJ/mol |
MOPAC_1044/PM7_reference | Tc(V)Cl4O(-) (VAVVAP01) | 1,044 | -1 | 1 | [O][Tc-](Cl)(Cl)(Cl)Cl | 3.1.0 | [O-][Tc](Cl)(Cl)(Cl)Cl | 2024.03.5 | [O][Tc](Cl)(Cl)(Cl)Cl | 20240905 | [
"UHF",
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H=-182.1 HR=PW91D | [
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] | -761.9064 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -594.876936 | kJ/mol |
MOPAC_1045/PM7_reference | Tc(V)N2O3Cl (DAGSOT) | 1,045 | 0 | 1 | [O][Tc]123(Cl)Oc4ccccc4[CH]N3CCCN2[CH]c2c(O1)cccc2 | 3.1.0 | [O-][Tc]123(Cl)Oc4ccccc4[CH-]N1CCCN2[CH-]c1ccccc1O3 | 2024.03.5 | C1CN2[CH]C3=CC=CC=C3O[Tc]24(N(C1)[CH]C5=CC=CC=C5O4)([O])Cl | 20240905 | [
"UHF",
"PM7"
] | Tc(V)N2O3Cl (DAGSOT)
H=-62.3 HR=PW91D | [
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MOPAC_1046/PM7_reference | Tc(V)N2S2O2(+) (SOXMIB) | 1,046 | 1 | 1 | CC1CC(C)N2[Tc+]3(S1)([O])SC(C)CC(N3CC2)C.O | 3.1.0 | CC1CC(C)N2CCN3C(C)CC(C)S[Tc]23([O-])S1.O | 2024.03.5 | CC1CC(C)S[Tc]23(N1CCN2C(C)CC(C)S3)[O].O | 20240905 | [
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MOPAC_1047/PM7_reference | Tc(V)N4O(-) (WACRUN) | 1,047 | -1 | 1 | [O][Tc-]12(Nc3c(N2)cccc3)Nc2c(N1)cccc2 | 3.1.0 | [O-][Tc]12(Nc3ccccc3N1)Nc1ccccc1N2 | 2024.03.5 | C1=CC=C2C(=C1)N[Tc]3(N2)(NC4=CC=CC=C4N3)[O] | 20240905 | [
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MOPAC_1048/PM7_reference | Tc(V)N4O2(+) (NIPRIN) | 1,048 | 1 | 1 | [O][Tc+]12([O])([NH2]CCC[NH2]1)[NH2]CCC[NH2]2 | 3.1.0 | [O-][Tc]12([O-])([NH2+]CCC[NH2+]1)[NH2+]CCC[NH2+]2 | 2024.03.5 | C1C[NH2][Tc]2([NH2]C1)([NH2]CCC[NH2]2)([O])[O] | 20240905 | [
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MOPAC_1049/PM7_reference | Tc(V)S2O3(-) (ASMETE) | 1,049 | -1 | 1 | [O][Tc-]12(OCCS2)OCCS1 | 3.1.0 | [O-][Tc]12(OCCS1)OCCS2 | 2024.03.5 | C1CS[Tc]2([O])(O1)OCCS2 | 20240905 | [
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MOPAC_1050/PM7_reference | Tc(V)S3OCl (AMOMOE) | 1,050 | 0 | 1 | [O][Tc]12(Cl)SCC[S]2CCS1 | 3.1.0 | [O-][Tc]12(Cl)SCC[S+]1CCS2 | 2024.03.5 | C1C[S]2CCS[Tc]2([O])(S1)Cl | 20240905 | [
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H=-63.0 HR=PW91D | [
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MOPAC_1051/PM7_reference | Tc(V)S4O(-) (BATMTC) | 1,051 | -1 | 1 | OC1CS[Tc-]2(S1)([O])SCC(S2)O | 3.1.0 | [O-][Tc]12(SCC(O)S1)SCC(O)S2 | 2024.03.5 | C1C(O)S[Tc]2([O])(S1)SCC(O)S2 | 20240905 | [
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MOPAC_1052/PM7_reference | Tc(V)S4O(-) (PATXTC) | 1,052 | -1 | 1 | [O][Tc-]12(SCCS2)SCCS1 | 3.1.0 | [O-][Tc]12(SCCS1)SCCS2 | 2024.03.5 | C1CS[Tc]2([O])(S1)SCCS2 | 20240905 | [
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MOPAC_1053/PM7_reference | Tc(VI)NBr4(-) (DANNIP) | 1,053 | -1 | 2 | [N][Tc-](Br)(Br)(Br)Br | 3.1.0 | [N-2][Tc](Br)(Br)(Br)Br | 2024.03.5 | [N][Tc](Br)(Br)(Br)Br | 20240905 | [
"UHF",
"CHARGE=-1",
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H=-83.9 HR=PW91D | [
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] | -351.0376 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -326.6658 | kJ/mol |
MOPAC_1054/PM7_reference | Tc(VI)S3N3 (BUMCER) | 1,054 | 0 | 2 | c1ccc2c(c1)N[Tc]13([S](S2)c2c(N3)cccc2)Nc2c(S1)cccc2 | 3.1.0 | c1ccc2c(c1)N[Tc]13(Nc4ccccc4S1)Nc1ccccc1[S+]3S2 | 2024.03.5 | C1=CC2=C(C=C1)S[S]3C4=C(C=CC=C4)N[Tc]35(N2)NC6=C(C=CC=C6)S5 | 20240905 | [
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H=97.7 HR=PW91D | [
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MOPAC_1055/PM7_reference | Tc(VII)N6(+) (WACSAU) | 1,055 | 1 | 1 | c1ccc2c(c1)N[Tc+]13(N2)(Nc2c(N3)cccc2)Nc2c(N1)cccc2 | 3.1.0 | c1ccc2c(c1)N[Tc]13(N2)(Nc2ccccc2N1)Nc1ccccc1N3 | 2024.03.5 | C1=CC=C2C(=C1)N[Tc]34(NC5=C(C=CC=C5)N3)(N2)NC6=CC=CC=C6N4 | 20240905 | [
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MOPAC_1056/PM7_reference | Tc(VII)O4(-) (AMOGIS) | 1,056 | -1 | 1 | [O][Tc-]([O])([O])[O] | 3.1.0 | [O-][Tc]([O-])([O-])[O-] | 2024.03.5 | [O][Tc]([O])([O])[O] | 20240905 | [
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H=-182.3 HR=PW91D | [
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MOPAC_1057/PM7_reference | Te4Cl16 | 1,057 | 0 | 1 | Cl[Te]Cl.Cl[Te]Cl.Cl[Te]Cl.Cl[Te]Cl.[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl] | 3.1.0 | Cl[Te]Cl.Cl[Te]Cl.Cl[Te]Cl.Cl[Te]Cl.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-] | 2024.03.5 | [Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].[Cl].Cl[Te]Cl.Cl[Te]Cl.Cl[Te]Cl.Cl[Te]Cl | 20240905 | [
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MOPAC_1058/PM7_reference | Technetium, 8P(u) state | 1,058 | 0 | 8 | [Tc] | 3.1.0 | [Tc] | 2024.03.5 | [Tc] | 20240905 | [
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MOPAC_1059/PM7_reference | Telluric acid (Te(OH)6) | 1,059 | 0 | 1 | O[Te]O.[OH].[OH].[OH].[OH] | 3.1.0 | O[Te]O.[OH-].[OH-].[OH-].[OH-] | 2024.03.5 | [OH].[OH].[OH].[OH].O[Te]O | 20240905 | [
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MOPAC_1060/PM7_reference | Thiocyanogen | 1,060 | 0 | 1 | N#CSN=C=S | 3.1.0 | N#CSN=C=S | 2024.03.5 | C(#N)SN=C=S | 20240905 | [
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MOPAC_1062/PM7_reference | Ti(Cp)2(2-ClC6H4O)2 | 1,062 | 0 | 1 | Clc1ccccc1O[Ti](C1C=CC=C1)(C1C=CC=C1)Oc1ccccc1Cl | 3.1.0 | Clc1ccccc1O[Ti](Oc1ccccc1Cl)(C1C=CC=C1)C1C=CC=C1 | 2024.03.5 | C1=CC=C(C(=C1)O[Ti](C2C=CC=C2)(C3C=CC=C3)OC4=C(C=CC=C4)Cl)Cl | 20240905 | [
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MOPAC_1063/PM7_reference | Ti(Cp)2(2-MeC6H4O)2 | 1,063 | 0 | 1 | Cc1ccccc1O[Ti](C1C=CC=C1)(C1C=CC=C1)Oc1ccccc1C | 3.1.0 | Cc1ccccc1O[Ti](Oc1ccccc1C)(C1C=CC=C1)C1C=CC=C1 | 2024.03.5 | CC1=C(C=CC=C1)O[Ti](C2C=CC=C2)(C3C=CC=C3)OC4=CC=CC=C4C | 20240905 | [
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MOPAC_1073/PM7_reference | Ti(Cp)2(p-Tol)2 | 1,073 | 0 | 1 | Cc1ccc(cc1)[Ti](c1ccc(cc1)C)(C1C=CC=C1)C1C=CC=C1 | 3.1.0 | Cc1ccc([Ti](c2ccc(C)cc2)(C2C=CC=C2)C2C=CC=C2)cc1 | 2024.03.5 | CC1=CC=C(C=C1)[Ti](C2C=CC=C2)(C3C=CC=C3)C4=CC=C(C)C=C4 | 20240905 | [
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MOPAC_1074/PM7_reference | Ti(III)Cl3O3 | 1,074 | 0 | 2 | Cl[Ti](Cl)Cl.COCCOCCOC | 3.1.0 | COCCOCCOC.Cl[Ti](Cl)Cl | 2024.03.5 | COCCOCCOC.Cl[Ti](Cl)Cl | 20240905 | [
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MOPAC_1075/PM7_reference | Ti(III)Cp2I (PEMKOH) | 1,075 | 0 | 2 | CC1=C(C)C2([C](C1[Ti]12C2(C)[CH]C1(C)C(=C2C)C)C)C.[I] | 3.1.0 | CC1=C(C)C2(C)[C-](C)C1[Ti]21C2(C)[CH-]C1(C)C(C)=C2C.I | 2024.03.5 | CC1=C(C)C2(C)[C](C)C1[Ti]23C4(C)[CH]C3(C)C(=C4C)C.[I] | 20240905 | [
"UHF",
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H=-63.7 HR=PW91D | [
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MOPAC_1076/PM7_reference | Ti(III)F2(H2O)4(+) (SIXXAY) | 1,076 | 1 | 2 | F[Ti+]F.O.O.O.O | 3.1.0 | F[Ti]F.O.O.O.O | 2024.03.5 | O.O.O.O.F[Ti]F | 20240905 | [
"UHF",
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H=-295.2 HR=PW91D | [
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] | -1,235.1168 | null | PW91D | kJ/mol | null | null | null | null | null | null | null | null | null | null | null | -1,212.874656 | kJ/mol |
MOPAC_1077/PM7_reference | Ti(III)N3Cl3 (+) | 1,077 | 1 | 1 | C[C]1C=CC=C2N1[Ti]1(Cl)(Cl)([Cl+])N3[C](C)C=CC=C3C[N]1(C2)C | 3.1.0 | C[C-]1C=CC=C2C[N+]3(C)CC4=CC=C[C-](C)N4[Ti]3(Cl)(Cl)(Cl)N21 | 2024.03.5 | C[C]1C=CC=C2C[N]3(C)CC4=CC=C[C](C)N4[Ti]3(N12)(Cl)(Cl)Cl | 20240905 | [
"UHF",
"CHARGE=1",
"PM7"
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H=5.8 HR=PW91D | [
1,
2,
3,
4,
5,
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MOPAC_1078/PM7_reference | Ti(IV)2Cl8O2 | 1,078 | 0 | 1 | CN(O[Ti](Cl)(Cl)(Cl)Cl)[O].CN(O[Ti](Cl)(Cl)(Cl)Cl)[O] | 3.1.0 | CN([O-])O[Ti](Cl)(Cl)(Cl)Cl.CN([O-])O[Ti](Cl)(Cl)(Cl)Cl | 2024.03.5 | CN([O])O[Ti](Cl)(Cl)(Cl)Cl.CN([O])O[Ti](Cl)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1079/PM7_reference | Ti(IV)2Cl9(MeCN)2 | 1,079 | 0 | 1 | C[C][N][Ti](Cl)(Cl)(Cl)Cl.C[C][N][Ti](Cl)(Cl)(Cl)Cl | 3.1.0 | C[C-2][N-][Ti](Cl)(Cl)(Cl)Cl.C[C-2][N-][Ti](Cl)(Cl)(Cl)Cl | 2024.03.5 | C[C][N][Ti](Cl)(Cl)(Cl)Cl.C[C][N][Ti](Cl)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1080/PM7_reference | Ti(IV)C14 | 1,080 | 0 | 1 | c1cc2cccc3c2c(c1)[Ti]3.[CH]1C=CC=C1.[CH]1C=CC=C1 | 3.1.0 | c1cc2c3c(cccc3c1)[Ti]2.c1cc[cH-]c1.c1cc[cH-]c1 | 2024.03.5 | C1=C[CH]C=C1.C1=C[CH]C=C1.C1=CC2=CC=CC3=C2C(=C1)[Ti]3 | 20240905 | [
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MOPAC_1081/PM7_reference | Ti(IV)Cl2O2N2 | 1,081 | 0 | 1 | Cl[Ti]123(Cl)Oc4ccccc4[CH]N3CCN2[CH]c2c(O1)cccc2 | 3.1.0 | Cl[Ti]123(Cl)Oc4ccccc4[CH-]N1CCN2[CH-]c1ccccc1O3 | 2024.03.5 | C1CN2[CH]C3=CC=CC=C3O[Ti]24(N1[CH]C5=C(C=CC=C5)O4)(Cl)Cl | 20240905 | [
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MOPAC_1082/PM7_reference | Ti(IV)Cl4Cp(-) | 1,082 | -1 | 1 | Cl[Ti-](C1C=CC=C1)(Cl)(Cl)Cl | 3.1.0 | Cl[Ti](Cl)(Cl)(Cl)C1C=CC=C1 | 2024.03.5 | C1=CC(C=C1)[Ti](Cl)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1083/PM7_reference | Ti(IV)Cl4O2 | 1,083 | 0 | 1 | Cl[Ti](Cl)(Cl)Cl.COCCOC | 3.1.0 | COCCOC.Cl[Ti](Cl)(Cl)Cl | 2024.03.5 | COCCOC.Cl[Ti](Cl)(Cl)Cl | 20240905 | [
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MOPAC_1084/PM7_reference | Ti(IV)Cl6(2-) | 1,084 | -2 | 1 | Cl[Ti-2](Cl)(Cl)(Cl)(Cl)Cl | 3.1.0 | Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl | 2024.03.5 | Cl[Ti](Cl)(Cl)(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1085/PM7_reference | Ti(IV)ClC14 | 1,085 | 0 | 1 | [CH]1C=CC=C1.Cl[Ti]C12[CH]C=C[C]2C=C[CH]1 | 3.1.0 | Cl[Ti]C12[CH-]C=C[C-]1C=C[CH-]2.c1cc[cH-]c1 | 2024.03.5 | C1=C[CH]C=C1.C1=C[C]2C=C[CH]C2([CH]1)[Ti]Cl | 20240905 | [
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MOPAC_1086/PM7_reference | Ti(IV)Cp2Cl2 | 1,086 | 0 | 1 | [CH]1C=CC=C1.Cl[Ti](C1C=CC=C1)Cl | 3.1.0 | Cl[Ti](Cl)C1C=CC=C1.c1cc[cH-]c1 | 2024.03.5 | C1=C[CH]C=C1.C1=CC(C=C1)[Ti](Cl)Cl | 20240905 | [
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MOPAC_1088/PM7_reference | Ti(IV)S6Cl | 1,088 | 0 | 1 | CC(=S)S[Ti]12(Cl)(S[C](S1)C)S[C](S2)C | 3.1.0 | CC(=S)S[Ti]12(Cl)(S[C-](C)S1)S[C-](C)S2 | 2024.03.5 | CC(=S)S[Ti]12(S[C](C)S1)(S[C](C)S2)Cl | 20240905 | [
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MOPAC_1089/PM7_reference | Ti(O-n-C5H11)4 | 1,089 | 0 | 1 | CCCCCO[Ti](OCCCCC)(OCCCCC)OCCCCC | 3.1.0 | CCCCCO[Ti](OCCCCC)(OCCCCC)OCCCCC | 2024.03.5 | CCCCCO[Ti](OCCCCC)(OCCCCC)OCCCCC | 20240905 | [
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MOPAC_1090/PM7_reference | Ti(O-neo-C5H11)4 | 1,090 | 0 | 1 | CC(CO[Ti](OCC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)(C)C | 3.1.0 | CC(C)(C)CO[Ti](OCC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C | 2024.03.5 | CC(C)(C)CO[Ti](OCC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C | 20240905 | [
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MOPAC_1091/PM7_reference | TiCpCl3 | 1,091 | 0 | 1 | Cl[Ti]1(Cl)(Cl)C2C=CC1[CH]2 | 3.1.0 | Cl[Ti]1(Cl)(Cl)C2C=CC1[CH-]2 | 2024.03.5 | C1=CC2[CH]C1[Ti]2(Cl)(Cl)Cl | 20240905 | [
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MOPAC_1092/PM7_reference | Titanium (neo-C5H11)4 | 1,092 | 0 | 1 | CC(C[Ti](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C)(C)C | 3.1.0 | CC(C)(C)C[Ti](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C | 2024.03.5 | CC(C)(C)C[Ti](CC(C)(C)C)(CC(C)(C)C)CC(C)(C)C | 20240905 | [
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Subsets and Splits