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INV24 results

Density functional: B1P86

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 -1.79 -1.80 -1.79
2 H2S H2S_TS -1 1 69.3 -0.33 -0.39 -0.33
3 SO2 SO2_TS -1 1 60.6 2.39 2.32 2.40
4 Ether Ether_TS -1 1 37.0 -3.44 -3.13 -3.26
5 Thioether Thioether_TS -1 1 74.2 -1.16 -0.58 -0.73
6 NMe3 NMe3_TS -1 1 9.7 -2.39 -2.17 -2.27
7 NCl3 NCl3_TS -1 1 18.9 -2.23 -2.30 -2.22
8 PMe3 PMe3_TS -1 1 43.2 -2.88 -2.12 -2.37
9 PCl3 PCl3_TS -1 1 79.7 -1.04 -1.33 -0.88
10 PH2Ph PH2Ph_TS -1 1 31.2 -1.60 -1.58 -1.51
11 PPh3 PPh3_TS -1 1 29.3 -5.63 -4.44 -3.94
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.03 -0.41 -0.34
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.40 -0.11 -0.10
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -1.20 -0.40 -0.33
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -1.96 -0.77 -0.32
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.61 -0.19 -0.16
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -2.57 -0.73 -1.05
18 Corannulene Corannulene_TS -1 1 11.2 -1.26 -0.43 0.10
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.03 -0.53 -0.51
20 Sumanene Sumanene_TS -1 1 21.3 -2.24 -1.03 -0.53
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -2.18 -0.81 -0.13
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -1.77 -0.59 -0.51
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.59 -0.57 -0.13
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -2.23 0.62 2.12
MD -1.67 -0.98 -0.78
MAD 1.87 1.22 1.17
RMSD 2.17 1.61 1.60