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INV24 results

Density functional: revPBE

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 -1.16 -1.22 -1.16
2 H2S H2S_TS -1 1 69.3 -2.47 -2.54 -2.42
3 SO2 SO2_TS -1 1 60.6 -5.65 -5.67 -5.55
4 Ether Ether_TS -1 1 37.0 -3.16 -2.08 -2.36
5 Thioether Thioether_TS -1 1 74.2 -4.34 -3.18 -3.19
6 NMe3 NMe3_TS -1 1 9.7 -2.33 -1.42 -1.72
7 NCl3 NCl3_TS -1 1 18.9 3.24 3.09 3.32
8 PMe3 PMe3_TS -1 1 43.2 -4.44 -2.62 -2.83
9 PCl3 PCl3_TS -1 1 79.7 -8.02 -8.20 -7.35
10 PH2Ph PH2Ph_TS -1 1 31.2 -2.51 -2.31 -2.22
11 PPh3 PPh3_TS -1 1 29.3 -8.44 -6.78 -5.96
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.48 -0.56 -0.36
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.47 0.01 -0.02
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -2.89 -1.33 -1.37
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -4.91 -2.76 -2.30
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.81 -0.04 -0.10
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -3.65 -0.55 -1.26
18 Corannulene Corannulene_TS -1 1 11.2 -1.29 0.41 1.51
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.28 -0.18 -0.29
20 Sumanene Sumanene_TS -1 1 21.3 -2.67 -0.47 0.77
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -3.59 -1.19 0.50
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -3.17 -0.96 -0.79
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.68 0.28 1.18
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -4.17 0.63 3.87
MD -2.97 -1.65 -1.25
MAD 3.24 2.02 2.18
RMSD 3.81 2.92 2.88