Density functional: HCTH
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 | -1.82 | -1.85 | -1.80 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.89 | -2.97 | -2.81 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -3.29 | -3.38 | -3.02 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.53 | -2.62 | -2.19 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -2.88 | -1.84 | -1.38 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.56 | -1.84 | -1.54 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 0.70 | 0.55 | 1.27 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.38 | -2.77 | -2.56 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.97 | -10.50 | -9.26 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -3.30 | -3.24 | -3.26 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -9.73 | -8.63 | -7.99 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.42 | -0.53 | -0.01 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.32 | 0.12 | 0.32 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.68 | -1.41 | -0.84 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.82 | -3.25 | -1.99 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.73 | 0.00 | 0.00 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.49 | -0.49 | -1.43 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.73 | 0.85 | 3.82 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.46 | -0.45 | 0.03 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -1.33 | 0.77 | 3.69 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -0.93 | 1.34 | 5.09 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.14 | -0.14 | 1.06 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.18 | 0.63 | 3.01 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -1.27 | 3.05 | 10.57 |
MD | -2.76 | -1.61 | -0.47 | |||||
MAD | 2.81 | 2.22 | 2.87 | |||||
RMSD | 3.72 | 3.33 | 3.98 |