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INV24 results

Density functional: HSE06

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 -1.79 -1.79
2 H2S H2S_TS -1 1 69.3 -0.16 -0.19 -0.15
3 SO2 SO2_TS -1 1 60.6 3.85 3.81 3.86
4 Ether Ether_TS -1 1 37.0 -2.82 -2.80 -2.73
5 Thioether Thioether_TS -1 1 74.2 -0.25 0.04 -0.01
6 NMe3 NMe3_TS -1 1 9.7 -1.97 -2.00 -1.91
7 NCl3 NCl3_TS -1 1 18.9 -2.95 -2.97 -2.94
8 PMe3 PMe3_TS -1 1 43.2 -2.22 -1.90 -1.95
9 PCl3 PCl3_TS -1 1 79.7 0.18 0.03 0.27
10 PH2Ph PH2Ph_TS -1 1 31.2 -1.62 -1.64 -1.57
11 PPh3 PPh3_TS -1 1 29.3 -5.25 -4.45 -4.10
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -0.94 -0.60 -0.47
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.35 -0.19 -0.15
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -0.78 -0.42 -0.19
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -1.25 -0.61 -0.12
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.54 -0.34 -0.23
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -2.27 -1.31 -1.24
18 Corannulene Corannulene_TS -1 1 11.2 -0.86 -0.50 0.03
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -0.86 -0.66 -0.50
20 Sumanene Sumanene_TS -1 1 21.3 -1.67 -1.03 -0.55
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -0.92 -0.15 0.42
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -1.06 -0.46 -0.22
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.25 -0.76 -0.28
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -0.76 0.89 2.16
MD -1.19 -0.83 -0.60
MAD 1.52 1.23 1.16
RMSD 1.95 1.72 1.69