The thermal corrections to free energies of gas-phase standard state (298.15 K, 1 atm) were derived by Shermo 2.5 code through Grimme's quasi-rigid-rotor harmonic oscillator model. Scanning of free energy at different temperatures was also realized via Shermo. Free energies in the aqueous phase at solution standard state (298.15 K, 1 M) were calculated as sum of free energies in the gas phase and solvation free energies (Gsoln), the latter were obtained via solvation model based on density (SMD) in combination with the M05-2X/6-31G(d) level, which was found to be the most ideal strategy to estimate Gsoln. 1.89 kcal/mol has been included into Gsoln to account for concentration change from gas to solution standard states. The sobEDAw energy decomposition analysis was conducted by Multiwfn 3.8(dev) code in combination with Gaussian 16 program. Independent gradient model based on Hirshfeld partition (IGMH), Mayer bond order, fragment charge calculations, and evaluation of van der Waals (vdW) potential were all realized by Multiwfn 3.8(dev) code based on the B97XD/6-311G(d) wavefunction at optimized structures. All isosurfaces and molecular structure maps were rendered by VMD 1.9.3 program, and colored section maps were plotted by VESTA 3.5.8.