Table 2.
Host | Guest | ∆E QM | ∆E disp | ∆G solv | ∆G therm | ΔG tot | ∆E Grlx | ΔG tot,Grlx | ΔG tot,rlx | ΔG tot,CC |
---|---|---|---|---|---|---|---|---|---|---|
OAH | G1 | 948.0 | −112.5 | −873.4 | 77.9 | 40.0 | −22.7 | 62.8 | 57.4 | |
G2 | 1017.0 | −121.0 | −957.8 | 71.3 | 9.5 | −1.9 | 11.4 | −5.1 | ||
G3 | −1062.1 | −168.5 | 1155.9 | 96.2 | 21.4 | −37.2 | 58.6 | 43.1 | ||
G4 | 973.3 | −154.4 | −906.3 | 101.1 | 13.7 | 0.0 | 13.7 | 4.8 | ||
G5 | −1043.3 | −173.8 | 1136.7 | 90.1 | 9.7 | −7.6 | 17.3 | 18.7 | ||
G6 | 909.5 | −71.4 | −899.1 | 72.2 | 11.2 | −1.7 | 12.9 | 1.6 | ||
NOH | G1 | −72.4 | −127.1 | 186.7 | 75.6 | 62.7 | −16.4 | 79.1 | 67.6 | 83.9 |
G2 | −19.9 | −122.1 | 101.4 | 80.2 | 39.5 | −0.9 | 40.4 | 63.2 | 46.2 | |
G3 | 10.2 | −149.7 | 73.4 | 88.0 | 21.9 | −35.1 | 57.0 | 59.4 | 57.4 | |
G4 | −26.1 | −163.4 | 129.2 | 81.1 | 20.8 | 0.0 | 20.8 | 19.7 | 19.7 | |
G5 | 18.3 | −165.0 | 68.7 | 81.3 | 3.2 | −4.6 | 7.8 | 19.4 | 15.1 | |
G6 | −14.3 | −143.0 | 112.3 | 79.1 | 34.1 | −2.3 | 36.4 | 56.6 | 49.7 | |
OAM | G1 | 953.0 | −104.4 | −888.3 | 87.8 | 48.1 | −6.4 | 54.5 | 39.8 | |
G2 | 950.1 | −99.3 | −904.5 | 77.1 | 23.4 | −0.3 | 23.7 | 37.7 | ||
G3 | −955.6 | −163.6 | 1065.1 | 90.2 | 36.1 | −24.0 | 60.1 | 57.1 | ||
G4 | 1013.3 | −173.8 | −888.1 | 95.1 | 46.5 | 0.0 | 46.5 | 60.4 | ||
G5 | −949.2 | −170.1 | 1121.3 | 83.7 | 85.8 | −7.4 | 93.2 | 18.9 | ||
G6 | 911.2 | −74.8 | −890.6 | 92.2 | 38.1 | −7.8 | 45.9 | 29.0 | ||
NOM | G1 | −63.7 | −123.0 | 197.0 | 81.7 | 91.9 | −13.5 | 105.4 | 98.7 | 103.3 |
G2 | 2.7 | −131.0 | 89.3 | 78.4 | 39.4 | −3.8 | 43.2 | 79.5 | 50.6 | |
G3 | 30.0 | −153.5 | 66.3 | 96.9 | 39.7 | −23.1 | 62.8 | 71.2 | 53.7 | |
G4 | 28.5 | −168.0 | 93.9 | 98.5 | 52.9 | −5.8 | 58.7 | 83.4 | 79.1 | |
G5 | 27.7 | −147.4 | 56.8 | 86.0 | 23.1 | −4.6 | 27.7 | 36.8 | 37.0 | |
G6 | −29.1 | −94.3 | 81.1 | 80.0 | 37.7 | −1.6 | 39.3 | 44.2 | 30.4 |
The energy terms are described in Eq. 1