Density functional: M11L
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) | ||
---|---|---|---|---|---|---|---|
1 | H2O | H2O_TS | -1 | 1 | 31.7 | 2.20 | 2.19 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.65 | 0.61 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.58 | 4.55 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -1.09 | -0.72 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 1.09 | 1.51 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -0.59 | -0.30 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 6.84 | 6.78 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.43 | -0.78 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -11.84 | -12.06 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.57 | -2.55 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -7.17 | -6.74 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.19 | -0.83 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.76 | 0.93 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.17 | 0.67 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -0.95 | -0.33 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.19 | 0.49 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -1.56 | -0.36 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.70 | -0.07 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.39 | -0.98 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -0.57 | 0.27 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | 2.69 | 3.60 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -1.09 | -0.29 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.97 | -0.25 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.53 | 1.21 |
MD | -0.60 | -0.14 | |||||
MAD | 2.20 | 2.04 | |||||
RMSD | 3.50 | 3.48 |