Density functional: OLYP
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 | -0.98 | -1.21 | -0.94 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -2.22 | -2.08 | -2.00 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -4.45 | -4.21 | -4.10 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.58 | -1.93 | -1.74 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -3.57 | -1.90 | -1.51 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.75 | -1.36 | -1.30 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 2.27 | 2.26 | 2.53 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -4.54 | -1.52 | -1.48 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.18 | -8.46 | -7.47 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -2.70 | -1.90 | -1.99 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -9.30 | -6.26 | -5.50 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.54 | -0.49 | 0.02 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.37 | 0.32 | 0.25 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -3.03 | -0.79 | -0.62 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -5.43 | -1.97 | -1.27 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -0.90 | 0.26 | 0.04 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.85 | -0.69 | -1.01 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -1.46 | 1.52 | 3.90 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.50 | 0.07 | 0.19 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.40 | 1.33 | 3.86 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.77 | 1.81 | 4.75 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -2.74 | 0.36 | 1.22 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.99 | 1.32 | 3.20 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.77 | 4.67 | 10.53 |
MD | -3.03 | -0.87 | -0.02 | |||||
MAD | 3.22 | 2.03 | 2.56 | |||||
RMSD | 3.89 | 2.82 | 3.57 |