Density functional: PW91
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
# | Systems | Stoichiometry | Ref. | without | D3(BJ) | ||
---|---|---|---|---|---|---|---|
1 | H2O | H2O_TS | -1 | 1 | 31.7 | -2.23 | -2.23 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -3.01 | -3.00 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.85 | -5.85 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.23 | -3.13 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.59 | -3.35 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.14 | -2.07 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.21 | 2.22 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -3.67 | -3.39 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.12 | -9.08 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.71 | -2.65 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.04 | -7.04 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.34 | -0.95 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.54 | -0.37 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.54 | -2.04 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.02 | -3.06 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.79 | -0.53 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.35 | -2.44 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.67 | 0.07 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.11 | -0.83 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.00 | -1.05 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.51 | -1.38 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.85 | -2.15 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.99 | -0.17 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.45 | -0.00 |
MD | -2.77 | -2.27 | |||||
MAD | 2.96 | 2.46 | |||||
RMSD | 3.61 | 3.28 |