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INV24 results

Density functional: HCTH

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 -1.82 -1.85 -1.80
2 H2S H2S_TS -1 1 69.3 -2.89 -2.97 -2.81
3 SO2 SO2_TS -1 1 60.6 -3.29 -3.38 -3.02
4 Ether Ether_TS -1 1 37.0 -3.53 -2.62 -2.19
5 Thioether Thioether_TS -1 1 74.2 -2.88 -1.84 -1.38
6 NMe3 NMe3_TS -1 1 9.7 -2.56 -1.84 -1.54
7 NCl3 NCl3_TS -1 1 18.9 0.70 0.55 1.27
8 PMe3 PMe3_TS -1 1 43.2 -4.38 -2.77 -2.56
9 PCl3 PCl3_TS -1 1 79.7 -9.97 -10.50 -9.26
10 PH2Ph PH2Ph_TS -1 1 31.2 -3.30 -3.24 -3.26
11 PPh3 PPh3_TS -1 1 29.3 -9.73 -8.63 -7.99
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.42 -0.53 -0.01
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.32 0.12 0.32
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -2.68 -1.41 -0.84
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -4.82 -3.25 -1.99
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.73 0.00 0.00
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -3.49 -0.49 -1.43
18 Corannulene Corannulene_TS -1 1 11.2 -0.73 0.85 3.82
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.46 -0.45 0.03
20 Sumanene Sumanene_TS -1 1 21.3 -1.33 0.77 3.69
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -0.93 1.34 5.09
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -2.14 -0.14 1.06
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.18 0.63 3.01
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -1.27 3.05 10.57
MD -2.76 -1.61 -0.47
MAD 2.81 2.22 2.87
RMSD 3.72 3.33 3.98