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INV24 results

Density functional: OLYP

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 -0.98 -1.21 -0.94
2 H2S H2S_TS -1 1 69.3 -2.22 -2.08 -2.00
3 SO2 SO2_TS -1 1 60.6 -4.45 -4.21 -4.10
4 Ether Ether_TS -1 1 37.0 -3.58 -1.93 -1.74
5 Thioether Thioether_TS -1 1 74.2 -3.57 -1.90 -1.51
6 NMe3 NMe3_TS -1 1 9.7 -2.75 -1.36 -1.30
7 NCl3 NCl3_TS -1 1 18.9 2.27 2.26 2.53
8 PMe3 PMe3_TS -1 1 43.2 -4.54 -1.52 -1.48
9 PCl3 PCl3_TS -1 1 79.7 -9.18 -8.46 -7.47
10 PH2Ph PH2Ph_TS -1 1 31.2 -2.70 -1.90 -1.99
11 PPh3 PPh3_TS -1 1 29.3 -9.30 -6.26 -5.50
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.54 -0.49 0.02
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.37 0.32 0.25
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -3.03 -0.79 -0.62
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -5.43 -1.97 -1.27
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.90 0.26 0.04
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -3.85 -0.69 -1.01
18 Corannulene Corannulene_TS -1 1 11.2 -1.46 1.52 3.90
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.50 0.07 0.19
20 Sumanene Sumanene_TS -1 1 21.3 -2.40 1.33 3.86
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -2.77 1.81 4.75
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -2.74 0.36 1.22
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.99 1.32 3.20
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -3.77 4.67 10.53
MD -3.03 -0.87 -0.02
MAD 3.22 2.03 2.56
RMSD 3.89 2.82 3.57