Table 6.
Data contained in line 2 of Splinter .xyz files, with fields separated by commas.
| Field index | Description | Basis set | Scaled/Unscaled |
|---|---|---|---|
| 1 | Dimer title and geometric parameters | N/A | N/A |
| 2 | Total charge | N/A | N/A |
| 3 | Monomer 1 charge | N/A | N/A |
| 4 | Monomer 2 charge | N/A | N/A |
| 5 | SAPT0 total energy | jun-cc-pV(D + d)Z | Unscaled |
| 6 | SAPT0 electrostatic energy | jun-cc-pV(D + d)Z | Unscaled |
| 7 | SAPT0 exchange energy | jun-cc-pV(D + d)Z | Unscaled |
| 8 | SAPT0 induction energy | jun-cc-pV(D + d)Z | Unscaled |
| 9 | SAPT0 dispersion energy | jun-cc-pV(D + d)Z | Unscaled |
| 10 | SAPT0 total energy | jun-cc-pV(D + d)Z | Scaled |
| 11 | SAPT0 electrostatic energy | jun-cc-pV(D + d)Z | Scaled |
| 12 | SAPT0 exchange energy | jun-cc-pV(D + d)Z | Scaled |
| 13 | SAPT0 induction energy | jun-cc-pV(D + d)Z | Scaled |
| 14 | SAPT0 dispersion energy | jun-cc-pV(D + d)Z | Scaled |
| 15 | SAPT0 total energy | aug-cc-pV(D + d)Z | Unscaled |
| 16 | SAPT0 electrostatic energy | aug-cc-pV(D + d)Z | Unscaled |
| 17 | SAPT0 exchange energy | aug-cc-pV(D + d)Z | Unscaled |
| 18 | SAPT0 induction energy | aug-cc-pV(D + d)Z | Unscaled |
| 19 | SAPT0 dispersion energy | aug-cc-pV(D + d)Z | Unscaled |
| 20 | SAPT0 total energy | aug-cc-pV(D + d)Z | Scaled |
| 21 | SAPT0 electrostatic energy | aug-cc-pV(D + d)Z | Scaled |
| 22 | SAPT0 exchange energy | aug-cc-pV(D + d)Z | Scaled |
| 23 | SAPT0 induction energy | aug-cc-pV(D + d)Z | Scaled |
| 24 | SAPT0 dispersion energy | aug-cc-pV(D + d)Z | Scaled |
| 25 | Number of atoms in monomer 1 | N/A | N/A |
The unit for reported energy values is kcal/mol.