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INV24 results

Density functional: OPBE

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 -0.69 -0.85 -0.66
2 H2S H2S_TS -1 1 69.3 -3.53 -3.49 -3.36
3 SO2 SO2_TS -1 1 60.6 -2.88 -2.71 -2.59
4 Ether Ether_TS -1 1 37.0 -3.35 -1.65 -1.63
5 Thioether Thioether_TS -1 1 74.2 -3.23 -1.50 -1.17
6 NMe3 NMe3_TS -1 1 9.7 -2.90 -1.46 -1.56
7 NCl3 NCl3_TS -1 1 18.9 1.18 1.03 1.38
8 PMe3 PMe3_TS -1 1 43.2 -5.99 -3.01 -2.95
9 PCl3 PCl3_TS -1 1 79.7 -8.89 -8.50 -7.40
10 PH2Ph PH2Ph_TS -1 1 31.2 -3.67 -3.01 -3.03
11 PPh3 PPh3_TS -1 1 29.3 -10.79 -7.86 -6.86
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.37 -0.21 0.32
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 0.06 0.74 0.74
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -2.67 -0.34 -0.16
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -5.29 -1.79 -1.00
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.65 0.52 0.40
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -3.82 -0.03 -0.50
18 Corannulene Corannulene_TS -1 1 11.2 -1.73 1.03 3.41
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.68 0.01 0.03
20 Sumanene Sumanene_TS -1 1 21.3 -1.82 1.64 4.29
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -0.77 3.29 6.53
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -1.47 1.75 2.55
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -2.08 1.04 2.99
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -3.12 4.66 10.88
MD -2.96 -0.86 0.03
MAD 3.07 2.17 2.77
RMSD 3.95 3.06 3.85