Table 3. Electrostatic (Eelst), Induction (Eind), Dispersion (Edisp), and Exchange (Eexch) Energies of the Optimized (PCl3)2 Homodimers Calculated in kcal/mol at the SAPT2 Level of Truncation under the Field-Free Condition and the Influence of the Negatively and Positively Directed EEF with Values Ranging from 0.002 to 0.008 au.
| configuration | EEF (au) | Eelst (kcal/mol) | Eind (kcal/mol) | Edisp (kcal/mol) | Eexch (kcal/mol) | ETotal SAPT2 (kcal/mol) |
|---|---|---|---|---|---|---|
| σ-hole···σ-hole | –0.008 | –8.04 | –4.53 | –10.63 | 19.47 | –3.73 |
| –0.004 | –6.64 | –3.67 | –9.68 | 16.24 | –3.75 | |
| –0.002 | –6.24 | –3.44 | –9.40 | 15.32 | –3.76 | |
| 0.000 | –6.28 | –3.46 | –9.42 | 15.41 | –3.75 | |
| +0.002 | –6.32 | –3.48 | –9.45 | 15.50 | –3.76 | |
| +0.004 | –6.54 | –3.61 | –9.62 | 16.03 | –3.75 | |
| +0.008 | –8.11 | –4.56 | –10.61 | 19.55 | –3.73 | |
| σ-hole···lp-hole | –0.008 | –2.44 | –0.44 | –6.89 | 6.36 | –3.41 |
| –0.004 | –2.67 | –0.55 | –7.31 | 6.86 | –3.67 | |
| –0.002 | –3.95 | –1.00 | –8.00 | 9.01 | –3.93 | |
| 0.000 | –4.27 | –1.10 | –8.25 | 9.67 | –3.94 | |
| +0.002 | –4.63 | –1.23 | –8.51 | 10.43 | –3.94 | |
| +0.004 | –5.25 | –1.44 | –9.01 | 11.77 | –3.92 | |
| +0.008 | –5.98 | –1.73 | –9.58 | 13.37 | –3.92 | |
| lp-hole···lp-hole | –0.008 | –2.54 | –0.36 | –7.42 | 6.92 | –3.40 |
| –0.004 | –2.49 | –0.35 | –7.35 | 6.79 | –3.40 | |
| –0.002 | –2.49 | –0.35 | –7.35 | 6.78 | –3.40 | |
| 0.000 | –2.48 | –0.35 | –7.33 | 6.75 | –3.40 | |
| +0.002 | –2.53 | –0.35 | –7.39 | 6.88 | –3.40 | |
| +0.004 | –2.49 | –0.35 | –7.34 | 6.78 | –3.40 | |
| +0.008 | –2.54 | –0.36 | –7.41 | 6.91 | –3.40 |