Density functional: OPBE
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 | -0.69 | -0.85 | -0.66 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -3.53 | -3.49 | -3.36 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -2.88 | -2.71 | -2.59 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.35 | -1.65 | -1.63 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.23 | -1.50 | -1.17 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.90 | -1.46 | -1.56 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 1.18 | 1.03 | 1.38 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -5.99 | -3.01 | -2.95 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -8.89 | -8.50 | -7.40 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -3.67 | -3.01 | -3.03 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -10.79 | -7.86 | -6.86 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.37 | -0.21 | 0.32 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.06 | 0.74 | 0.74 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.67 | -0.34 | -0.16 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -5.29 | -1.79 | -1.00 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.65 | 0.52 | 0.40 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.82 | -0.03 | -0.50 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.73 | 1.03 | 3.41 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.68 | 0.01 | 0.03 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.82 | 1.64 | 4.29 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.77 | 3.29 | 6.53 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.47 | 1.75 | 2.55 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -2.08 | 1.04 | 2.99 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.12 | 4.66 | 10.88 |
MD | -2.96 | -0.86 | 0.03 | |||||
MAD | 3.07 | 2.17 | 2.77 | |||||
RMSD | 3.95 | 3.06 | 3.85 |