Table 2. Total Energy Components of Ethane Computed with ChemInt, Promolden, and GAMESSa.
| energy | ChemInt | Promolden | GAMESS |
|---|---|---|---|
| total energy, E | –79.731 | –79.732 | –79.730 |
| kinetic energy, T | 79.243 | 79.243 | –79.244 |
| total potential energy, Ene | –158.974 | –158.975 | –158.974 |
| electron–electron energy, Eee | 67.551 | 67.552 | 67.551 |
| Coulomb energy, ECoul | 80.528 | 80.529 | 80.528 |
| exchange-correlation energy, Exc | –12.977 | –12.977 | –12.977 |
a
The evaluated number of electrons per formula unit are 17.9992 (ChemInt) and 18.0001 (Promolden). Ex was re-scaled from the integration of the PBE functional.47 Energy in Ha units.