Density functional: ωB97X-D3
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. | D3(0) | ||
---|---|---|---|---|---|---|
1 | H2O | H2O_TS | -1 | 1 | 31.7 | -2.02 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.36 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 6.15 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -2.84 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | 1.00 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -1.93 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -5.12 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -1.19 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 7.12 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -0.47 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -0.19 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.06 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.03 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.40 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 0.29 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.02 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | 0.26 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.82 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -0.08 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.35 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -1.01 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 0.28 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -0.99 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -0.55 |
MD | -0.16 | |||||
MAD | 1.48 | |||||
RMSD | 2.41 |