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INV24 results

Density functional: mPWLYP

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 -2.23 -2.24 -2.23
2 H2S H2S_TS -1 1 69.3 -1.55 -1.59 -1.54
3 SO2 SO2_TS -1 1 60.6 -7.18 -7.23 -7.16
4 Ether Ether_TS -1 1 37.0 -3.65 -3.35 -3.41
5 Thioether Thioether_TS -1 1 74.2 -4.20 -3.70 -3.72
6 NMe3 NMe3_TS -1 1 9.7 -2.20 -1.98 -2.04
7 NCl3 NCl3_TS -1 1 18.9 3.38 3.32 3.40
8 PMe3 PMe3_TS -1 1 43.2 -2.75 -2.09 -2.15
9 PCl3 PCl3_TS -1 1 79.7 -9.08 -9.34 -8.89
10 PH2Ph PH2Ph_TS -1 1 31.2 -1.68 -1.65 -1.58
11 PPh3 PPh3_TS -1 1 29.3 -6.81 -5.72 -5.29
12 Dibenzocycloheptene Dibenzocycloheptene_TS -1 1 10.3 -1.58 -1.01 -0.94
13 Tetrahelicene Tetrahelicene_TS -1 1 4.5 -0.93 -0.67 -0.67
14 Pentahelicene Pentahelicene_TS -1 1 24.7 -3.08 -2.33 -2.28
15 Hexahelicene Hexahelicene_TS -1 1 37.6 -4.53 -3.40 -3.05
16 Dibenzocarbazole Dibenzocarbazole_TS -1 1 4.1 -1.09 -0.69 -0.68
17 Methinecyanine Methinecyanine_TS -1 1 13.1 -3.63 -1.96 -2.21
18 Corannulene Corannulene_TS -1 1 11.2 -0.75 0.03 0.57
19 BN_Corannulene BN_Corannulene_TS -1 1 6.2 -1.08 -0.62 -0.59
20 Sumanene Sumanene_TS -1 1 21.3 -2.89 -1.81 -1.23
21 Triazasumanene Triazasumanene_TS -1 1 42.3 -4.93 -3.72 -2.94
22 BN_Sumanene BN_Sumanene_TS -1 1 27.2 -4.34 -3.30 -3.13
23 Tetrabenzopyracylene Tetrabenzopyracylene_TS -1 1 8.4 -1.26 -0.32 0.15
24 Triindenotriphenylene Triindenotriphenylene_TS -1 1 68.6 -3.98 -1.43 0.14
MD -3.00 -2.37 -2.14
MAD 3.28 2.65 2.50
RMSD 3.89 3.42 3.26