Density functional: PWPB95
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(0) | D3(BJ) | ||
---|---|---|---|---|---|---|---|---|
1 | H2O | H2O_TS | -1 | 1 | 31.7 | -1.09 | -1.09 | -1.09 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.69 | 0.67 | 0.69 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 0.82 | 0.80 | 0.83 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.37 | -2.17 | -2.33 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -0.56 | -0.32 | -0.44 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.27 | -1.10 | -1.24 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.67 | -1.71 | -1.66 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.94 | -0.57 | -0.80 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 2.24 | 2.11 | 2.37 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.30 | -0.28 | -0.28 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -2.54 | -2.17 | -1.92 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -0.12 | 0.14 | 0.15 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.18 | 0.31 | 0.30 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.35 | 0.71 | 0.68 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.14 | 0.35 | 0.49 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.10 | 0.33 | 0.28 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -0.63 | 0.28 | -0.06 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.20 | -0.76 | -0.69 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.73 | -0.45 | -0.53 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.26 | -0.67 | -0.62 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.41 | -0.77 | -0.65 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -0.80 | -0.23 | -0.32 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.79 | -0.26 | -0.23 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.67 | -0.33 | -0.00 |
MD | -0.63 | -0.30 | -0.30 | |||||
MAD | 0.99 | 0.77 | 0.78 | |||||
RMSD | 1.21 | 0.99 | 1.02 |