Density functional: mPWLYP
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 | -2.23 | -2.24 | -2.23 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -1.55 | -1.59 | -1.54 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | -7.18 | -7.23 | -7.16 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | -3.65 | -3.35 | -3.41 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -4.20 | -3.70 | -3.72 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -2.20 | -1.98 | -2.04 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 3.38 | 3.32 | 3.40 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -2.75 | -2.09 | -2.15 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | -9.08 | -9.34 | -8.89 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.68 | -1.65 | -1.58 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -6.81 | -5.72 | -5.29 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | -1.58 | -1.01 | -0.94 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | -0.93 | -0.67 | -0.67 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | -3.08 | -2.33 | -2.28 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | -4.53 | -3.40 | -3.05 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | -1.09 | -0.69 | -0.68 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | -3.63 | -1.96 | -2.21 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | -0.75 | 0.03 | 0.57 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | -1.08 | -0.62 | -0.59 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | -2.89 | -1.81 | -1.23 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | -4.93 | -3.72 | -2.94 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | -4.34 | -3.30 | -3.13 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | -1.26 | -0.32 | 0.15 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | -3.98 | -1.43 | 0.14 |
MD | -3.00 | -2.37 | -2.14 | |||||
MAD | 3.28 | 2.65 | 2.50 | |||||
RMSD | 3.89 | 3.42 | 3.26 |