Density functional: TPSS1KCIS
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 | -0.96 | -0.98 | -0.96 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | 0.43 | 0.37 | 0.44 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 0.63 | 0.57 | 0.69 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.33 | -2.65 | -2.94 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -2.84 | -2.07 | -2.15 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.08 | -1.54 | -1.81 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -0.29 | -0.40 | -0.07 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.81 | -1.62 | -1.92 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -1.65 | -2.05 | -0.58 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.35 | -1.31 | -1.30 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -5.84 | -4.98 | -4.15 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.25 | -0.56 | -0.26 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.65 | -0.32 | -0.26 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -1.69 | -0.73 | -0.52 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -2.44 | -1.25 | -0.48 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.91 | -0.35 | -0.34 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.14 | -0.82 | -1.33 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.45 | -0.25 | 0.65 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.30 | -0.53 | -0.52 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.54 | -0.94 | -0.06 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.79 | -1.07 | 0.15 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.71 | -1.18 | -0.97 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.77 | -0.38 | 0.35 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.86 | 0.55 | 3.23 |
MD | -1.90 | -1.02 | -0.63 | |||||
MAD | 1.99 | 1.14 | 1.09 | |||||
RMSD | 2.33 | 1.53 | 1.53 |