Density functional: M11
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 | -5.13 | -5.13 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -1.50 | -1.50 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 5.83 | 5.83 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -4.96 | -4.96 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -2.04 | -2.03 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.93 | -1.93 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -7.31 | -7.31 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.14 | -1.13 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 7.53 | 7.53 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.38 | -0.37 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -0.95 | -0.64 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | 0.15 | 0.27 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.82 | 0.87 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 1.82 | 1.95 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 1.48 | 1.75 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.94 | 1.03 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | 1.28 | 1.53 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.44 | -1.25 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.28 | -0.20 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -3.51 | -3.27 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -4.18 | -3.91 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.09 | -0.90 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.43 | -1.19 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -4.01 | -3.22 |
MD | -0.89 | -0.76 | |||||
MAD | 2.55 | 2.49 | |||||
RMSD | 3.34 | 3.28 |