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INV24 results

Density functional: ωB97X-D3

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. D3(0)
1 H2O H2O_TS -1 1 31.7 -2.02
2 H2S H2S_TS -1 1 69.3 0.36
3 SO2 SO2_TS -1 1 60.6 6.15
4 Ether Ether_TS -1 1 37.0 -2.84
5 Thioether Thioether_TS -1 1 74.2 1.00
6 NMe3 NMe3_TS -1 1 9.7 -1.93
7 NCl3 NCl3_TS -1 1 18.9 -5.12
8 PMe3 PMe3_TS -1 1 43.2 -1.19
9 PCl3 PCl3_TS -1 1 79.7 7.12
10 PH2Ph PH2Ph_TS -1 1 31.2 -0.47
11 PPh3 PPh3_TS -1 1 29.3 -0.19
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.06
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.03
14 Pentahelicene Pentahelicene_TS -1 1 24.7 0.40
15 Hexahelicene Hexahelicene_TS -1 1 37.6 0.29
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.02
17 Methinecyanine Methinecyanine_TS -1 1 13.1 0.26
18 Corannulene Corannulene_TS -1 1 11.2 -0.82
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -0.08
20 Sumanene Sumanene_TS -1 1 21.3 -1.35
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -1.01
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 0.28
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -0.99
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -0.55
MD -0.16
MAD 1.48
RMSD 2.41