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INV24 results

Density functional: M11

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(BJ)
1 H2O H2O_TS -1 1 31.7 -5.13 -5.13
2 H2S H2S_TS -1 1 69.3 -1.50 -1.50
3 SO2 SO2_TS -1 1 60.6 5.83 5.83
4 Ether Ether_TS -1 1 37.0 -4.96 -4.96
5 Thioether Thioether_TS -1 1 74.2 -2.04 -2.03
6 NMe3 NMe3_TS -1 1 9.7 -1.93 -1.93
7 NCl3 NCl3_TS -1 1 18.9 -7.31 -7.31
8 PMe3 PMe3_TS -1 1 43.2 -1.14 -1.13
9 PCl3 PCl3_TS -1 1 79.7 7.53 7.53
10 PH2Ph PH2Ph_TS -1 1 31.2 -0.38 -0.37
11 PPh3 PPh3_TS -1 1 29.3 -0.95 -0.64
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 0.15 0.27
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 0.82 0.87
14 Pentahelicene Pentahelicene_TS -1 1 24.7 1.82 1.95
15 Hexahelicene Hexahelicene_TS -1 1 37.6 1.48 1.75
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 0.94 1.03
17 Methinecyanine Methinecyanine_TS -1 1 13.1 1.28 1.53
18 Corannulene Corannulene_TS -1 1 11.2 -1.44 -1.25
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -0.28 -0.20
20 Sumanene Sumanene_TS -1 1 21.3 -3.51 -3.27
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -4.18 -3.91
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -1.09 -0.90
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.43 -1.19
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -4.01 -3.22
MD -0.89 -0.76
MAD 2.55 2.49
RMSD 3.34 3.28