Density functional: N12
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 | -4.65 | -4.67 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -4.27 | -4.34 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -2.36 | -2.44 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -6.81 | -6.08 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -5.47 | -4.57 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -3.57 | -2.99 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | -1.85 | -1.99 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -5.34 | -4.01 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -10.03 | -10.50 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -4.08 | -4.01 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -9.75 | -8.40 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.28 | -0.38 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.70 | -0.26 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -2.51 | -1.24 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -3.47 | -1.76 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -1.08 | -0.35 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.18 | -0.24 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.89 | 0.59 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.37 | -0.44 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.47 | -0.51 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -2.59 | -0.45 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -3.10 | -1.23 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.30 | 0.42 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -2.99 | 1.30 |
MD | -3.55 | -2.44 | |||||
MAD | 3.55 | 2.63 | |||||
RMSD | 4.31 | 3.76 |