Density functional: B3PW91
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 | -1.79 | -1.81 | -1.79 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.33 | -0.41 | -0.32 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 2.39 | 2.30 | 2.43 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.44 | -2.91 | -3.02 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.16 | -0.33 | -0.39 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.39 | -2.00 | -2.10 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -2.23 | -2.34 | -2.18 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.88 | -1.72 | -1.88 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -1.04 | -1.46 | -0.59 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.60 | -1.57 | -1.45 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.63 | -4.18 | -3.48 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.03 | -0.19 | -0.06 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.40 | -0.00 | -0.01 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.20 | -0.10 | 0.01 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -1.96 | -0.40 | 0.19 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.61 | -0.01 | 0.00 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -2.57 | -0.01 | -0.49 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.26 | -0.05 | 0.81 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.03 | -0.28 | -0.27 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.24 | -0.51 | 0.34 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.18 | -0.25 | 0.91 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.77 | -0.11 | 0.09 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.59 | -0.13 | 0.59 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.23 | 1.68 | 4.06 |
MD | -1.67 | -0.70 | -0.36 | |||||
MAD | 1.87 | 1.03 | 1.14 | |||||
RMSD | 2.17 | 1.52 | 1.64 |