Table 1. Components of the SAPT(CAS) Interaction Energy, Including the δHF/CAS Correction, for Ground- and Excited-State Complexesa.
| Eelst(1) | Eexch(1) | Eind(2) | Eexch–ind(2) | Edisp(2) | Eexch–disp(2) | δHF/CAS | SAPT | |
|---|---|---|---|---|---|---|---|---|
| ground state | ||||||||
| Benzene-Cyclopentane | –2.05 | 5.33 | –1.45 | 1.28 | –7.13 | 0.87 | –0.48 | –3.63 |
| Benzene-Neopentane | –1.58 | 4.08 | –1.00 | 0.83 | –5.58 | 0.65 | –0.35 | –2.95 |
| AcOH-Pentane | –1.54 | 4.20 | –1.05 | 0.83 | –5.55 | 0.57 | –0.28 | –2.82 |
| AcNH2-Pentane | –2.09 | 5.24 | –1.57 | 1.01 | –6.51 | 0.71 | –0.39 | –3.61 |
| Peptide-Pentane | –2.31 | 6.07 | –1.57 | 1.15 | –8.03 | 0.85 | –0.43 | –4.26 |
| excited state | ||||||||
| Benzene-Cyclopentane | –1.92 | 5.15 | –1.42 | 1.30 | –6.89 | 0.82 | –0.47 | –3.42 |
| Benzene-Neopentane | –1.43 | 3.87 | –0.97 | 0.85 | –5.38 | 0.61 | –0.34 | –2.80 |
| AcOH-Pentane | –1.53 | 4.12 | –1.03 | 0.91 | –5.61 | 0.56 | –0.27 | –2.85 |
| AcNH2-Pentane | –2.19 | 5.69 | –2.05 | 2.01 | –6.66 | 0.81 | –0.52 | –2.90 |
| Peptide-Pentane | –2.27 | 6.11 | –1.54 | 1.36 | –8.10 | 0.88 | –0.42 | –3.97 |
| ΔEelst(1) | ΔEexch(1) | ΔEind(2) | ΔEexch–ind(2) | ΔEdisp(2) | ΔEexch–disp(2) | ΔδHF/CAS | SAPT | |
|---|---|---|---|---|---|---|---|---|
| excited state–ground state | ||||||||
| Benzene-Cyclopentane | 0.14 | –0.18 | 0.03 | 0.03 | 0.24 | –0.05 | 0.01 | 0.22 |
| Benzene-Neopentane | 0.15 | –0.21 | 0.03 | 0.02 | 0.20 | –0.05 | 0.01 | 0.15 |
| AcOH-Pentane | 0.01 | –0.08 | 0.02 | 0.08 | –0.06 | –0.01 | 0.02 | –0.02 |
| AcNH2-Pentane | –0.09 | 0.45 | –0.48 | 1.00 | –0.15 | 0.10 | –0.12 | 0.71 |
| Peptide-Pentane | 0.04 | 0.04 | 0.03 | 0.21 | –0.07 | 0.03 | 0.01 | 0.29 |
a
The last column is a sum of all components. Differences in SAPT(CAS) energies between the excited (ES) and ground states (GS), ΔEx = Ex(ES) – Ex(GS), are shown in the lower part of the table. Energy is given in kcal mol–1.