Density functional: r2SCAN-3c
Reference values and deviations (result - reference) of the respective functional in kcal/mol.
# | Systems | Stoichiometry | Ref. | r2SCAN-3c | ||
---|---|---|---|---|---|---|
1 | H2O | H2O_TS | -1 | 1 | 31.7 | -0.03 |
2 | H2S | H2S_TS | -1 | 1 | 69.3 | -0.95 |
3 | SO2 | SO2_TS | -1 | 1 | 60.6 | 4.85 |
4 | Ether | Ether_TS | -1 | 1 | 37.0 | 0.13 |
5 | Thioether | Thioether_TS | -1 | 1 | 74.2 | -1.25 |
6 | NMe3 | NMe3_TS | -1 | 1 | 9.7 | -0.51 |
7 | NCl3 | NCl3_TS | -1 | 1 | 18.9 | 6.02 |
8 | PMe3 | PMe3_TS | -1 | 1 | 43.2 | -0.98 |
9 | PCl3 | PCl3_TS | -1 | 1 | 79.7 | 3.22 |
10 | PH2Ph | PH2Ph_TS | -1 | 1 | 31.2 | -1.43 |
11 | PPh3 | PPh3_TS | -1 | 1 | 29.3 | -4.67 |
12 | Dibenzocycloheptene | Dibenzocycloheptene_TS | -1 | 1 | 10.3 | 0.23 |
13 | Tetrahelicene | Tetrahelicene_TS | -1 | 1 | 4.5 | 0.68 |
14 | Pentahelicene | Pentahelicene_TS | -1 | 1 | 24.7 | 0.68 |
15 | Hexahelicene | Hexahelicene_TS | -1 | 1 | 37.6 | 0.18 |
16 | Dibenzocarbazole | Dibenzocarbazole_TS | -1 | 1 | 4.1 | 0.62 |
17 | Methinecyanine | Methinecyanine_TS | -1 | 1 | 13.1 | 0.76 |
18 | Corannulene | Corannulene_TS | -1 | 1 | 11.2 | 1.82 |
19 | BN_Corannulene | BN_Corannulene_TS | -1 | 1 | 6.2 | 0.67 |
20 | Sumanene | Sumanene_TS | -1 | 1 | 21.3 | 0.39 |
21 | Triazasumanene | Triazasumanene_TS | -1 | 1 | 42.3 | 1.55 |
22 | BN_Sumanene | BN_Sumanene_TS | -1 | 1 | 27.2 | 1.21 |
23 | Tetrabenzopyracylene | Tetrabenzopyracylene_TS | -1 | 1 | 8.4 | 1.30 |
24 | Triindenotriphenylene | Triindenotriphenylene_TS | -1 | 1 | 68.6 | 5.24 |
MD | 0.82 | |||||
MAD | 1.64 | |||||
RMSD | 2.39 |