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G2RC results

Density functional: B98

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)
1 118 117 13 -1 1 1 -2.23 1.39 3.15 3.70
2 40 1 104 -1 -1 1 -2.26 -0.18 -0.73 -0.72
3 113 30 8 -1 1 1 -2.18 2.47 3.53 3.86
4 52 1 18 -1 -1 2 -4.10 -1.75 -1.18 2.69
5 30 13 40 1 -1 -1 1 1 -7.10 -4.18 -4.30 -4.49
6 128 13 126 22 -1 -1 1 1 -10.70 0.58 0.71 1.76
7 100 13 106 -1 -1 1 -19.47 -4.22 -5.71 -5.75
8 25 14 121 -1 -1 1 -26.97 -4.92 -5.57 -5.71
9 39 45 51 -1 -1 2 -27.30 -0.45 -0.44 0.73
10 58 59 57 60 -1 -1 1 1 -27.15 -3.74 -4.37 -6.54
11 67 61 66 62 -1 -1 1 1 -24.89 9.52 10.71 13.22
12 32 1 33 -1 -1 1 -29.46 -0.11 -0.58 -0.55
13 25 26 88 -1 -1 1 -32.71 -1.08 -2.75 -3.61
14 47 1 18 13 -1 -3 1 1 -36.32 -4.76 -5.42 -5.63
15 34 1 11 -1 -3 2 -39.43 -6.79 -6.84 -7.21
16 8 45 97 22 -1 -2 1 2 -48.52 5.43 4.34 5.23
17 25 1 26 -1 -1 1 -49.20 -3.17 -3.50 -3.81
18 56 1 21 13 -1 -3 1 2 -61.67 -1.71 -1.56 -1.05
19 30 1 13 8 -1 -3 1 1 -65.15 -3.21 -3.32 -3.66
20 73 1 39 13 -1 -1 1 1 -68.90 4.04 4.17 4.14
21 68 1 34 13 -1 -1 1 1 -81.21 6.46 6.61 6.80
22 26 6 82 -1 -1 1 -109.11 1.08 0.01 -0.41
23 1 39 14 -1 -1 2 -135.40 2.68 2.68 2.71
24 25 94 -3 1 -154.04 -6.46 -8.73 -13.26
25 23 39 24 -1 -1 2 -216.11 5.26 5.29 6.92
MD -0.31 -0.55 -0.43
MAD 3.43 3.85 4.57
RMSD 4.17 4.66 5.63