Table 3 Different energies with their corrections, optimization energy, and dipole moment.
PubChem CID | EE + Zero-point Energy (Hartree) | EE + Thermal Energy (Hartree) | EE + Thermal Enthalpy (Hartree) | EE + Thermal Free Energy (Hartree) | Optimization Energy (Hartree) | Dipole Moment (Debye) |
|---|---|---|---|---|---|---|
5280443 | -953.51 | -953.49 | -953.49 | -953.55 | -953.73 | 5.18 |
5281612 | -1067.99 | -1067.98 | -1067.98 | -1068.04 | -1068.25 | 7.59 |
124211 | -1336.20 | -1336.17 | -1336.17 | -1336.26 | -1336.54 | 8.92 |
5280863 | -1028.71 | -1028.70 | -1028.69 | -1028.76 | -1028.94 | 6.45 |
5281666 | -1067.99 | -1067.97 | -1067.97 | -1068.04 | -1068.24 | 5.79 |
5280442 | -992.78 | -992.76 | -992.76 | -992.83 | -993.03 | 7.90 |
8468 | -610.40 | -610.39 | -610.39 | -610.44 | -610.55 | 5.96 |
10742 | -724.89 | -724.87 | -724.87 | -724.93 | -725.07 | 4.16 |
5280536 | -612.53 | -612.52 | -612.52 | -612.57 | -612.71 | 7.39 |
6199 | -648.28 | -648.27 | -648.27 | -648.31 | -648.42 | 9.05 |
638309 | -801.89 | -801.87 | -801.87 | -801.93 | -802.08 | 6.13 |
5281701 | -1103.94 | -1103.92 | -1103.92 | -1103.99 | -1104.17 | 4.77 |
