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INV24 results

Density functional: B3PW91

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 -1.81 -1.79
2 H2S H2S_TS -1 1 69.3 -0.33 -0.41 -0.32
3 SO2 SO2_TS -1 1 60.6 2.39 2.30 2.43
4 Ether Ether_TS -1 1 37.0 -3.44 -2.91 -3.02
5 Thioether Thioether_TS -1 1 74.2 -1.16 -0.33 -0.39
6 NMe3 NMe3_TS -1 1 9.7 -2.39 -2.00 -2.10
7 NCl3 NCl3_TS -1 1 18.9 -2.23 -2.34 -2.18
8 PMe3 PMe3_TS -1 1 43.2 -2.88 -1.72 -1.88
9 PCl3 PCl3_TS -1 1 79.7 -1.04 -1.46 -0.59
10 PH2Ph PH2Ph_TS -1 1 31.2 -1.60 -1.57 -1.45
11 PPh3 PPh3_TS -1 1 29.3 -5.63 -4.18 -3.48
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.03 -0.19 -0.06
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.40 -0.00 -0.01
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -1.20 -0.10 0.01
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -1.96 -0.40 0.19
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -0.61 -0.01 0.00
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -2.57 -0.01 -0.49
18 Corannulene Corannulene_TS -1 1 11.2 -1.26 -0.05 0.81
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.03 -0.28 -0.27
20 Sumanene Sumanene_TS -1 1 21.3 -2.24 -0.51 0.34
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -2.18 -0.25 0.91
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -1.77 -0.11 0.09
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.59 -0.13 0.59
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -2.23 1.68 4.06
MD -1.67 -0.70 -0.36
MAD 1.87 1.03 1.14
RMSD 2.17 1.52 1.64