Density functional: revPBE
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 | -1.16 | -1.22 | -1.16 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.47 | -2.54 | -2.42 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -5.65 | -5.67 | -5.55 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.16 | -2.08 | -2.36 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.34 | -3.18 | -3.19 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.33 | -1.42 | -1.72 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 3.24 | 3.09 | 3.32 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.44 | -2.62 | -2.83 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -8.02 | -8.20 | -7.35 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.51 | -2.31 | -2.22 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -8.44 | -6.78 | -5.96 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.48 | -0.56 | -0.36 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.47 | 0.01 | -0.02 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.89 | -1.33 | -1.37 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.91 | -2.76 | -2.30 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.81 | -0.04 | -0.10 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.65 | -0.55 | -1.26 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.29 | 0.41 | 1.51 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.28 | -0.18 | -0.29 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.67 | -0.47 | 0.77 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -3.59 | -1.19 | 0.50 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.17 | -0.96 | -0.79 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.68 | 0.28 | 1.18 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -4.17 | 0.63 | 3.87 |
MD | -2.97 | -1.65 | -1.25 | |||||
MAD | 3.24 | 2.02 | 2.18 | |||||
RMSD | 3.81 | 2.92 | 2.88 |