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INV24 results

Density functional: N12

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)
1 H2O H2O_TS -1 1 31.7 -4.65 -4.67
2 H2S H2S_TS -1 1 69.3 -4.27 -4.34
3 SO2 SO2_TS -1 1 60.6 -2.36 -2.44
4 Ether Ether_TS -1 1 37.0 -6.81 -6.08
5 Thioether Thioether_TS -1 1 74.2 -5.47 -4.57
6 NMe3 NMe3_TS -1 1 9.7 -3.57 -2.99
7 NCl3 NCl3_TS -1 1 18.9 -1.85 -1.99
8 PMe3 PMe3_TS -1 1 43.2 -5.34 -4.01
9 PCl3 PCl3_TS -1 1 79.7 -10.03 -10.50
10 PH2Ph PH2Ph_TS -1 1 31.2 -4.08 -4.01
11 PPh3 PPh3_TS -1 1 29.3 -9.75 -8.40
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.28 -0.38
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.70 -0.26
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -2.51 -1.24
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -3.47 -1.76
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -1.08 -0.35
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -3.18 -0.24
18 Corannulene Corannulene_TS -1 1 11.2 -0.89 0.59
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.37 -0.44
20 Sumanene Sumanene_TS -1 1 21.3 -2.47 -0.51
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -2.59 -0.45
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -3.10 -1.23
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.30 0.42
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -2.99 1.30
MD -3.55 -2.44
MAD 3.55 2.63
RMSD 4.31 3.76