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G2RC results

Density functional: r2SCAN-3c

Reference values and deviations (result - reference) of the respective functional in kcal/mol.

-7.83 -2.23 1.02 -2.26 6.83 -2.18 1.18 -4.10 -9.80 -7.10 1.82 -10.70 -6.90 -19.47 -7.71 -26.97 6.91 -27.30 -3.66 -27.15 15.58 -24.89 -0.43 -29.46 -5.91 -32.71 -5.70 -36.32 -3.58 -39.43 2.91 -48.52 -4.19 -49.20 -14.81 -61.67 -5.20 -65.15 6.66 -68.90 11.73 -81.21 -10.27 -109.11 6.62 -135.40 -18.82 -154.04 6.50 -216.11 6.90 ~
# Systems Stoichiometry Ref. r2SCAN-3c
1 118 117 13 -1 1 1 -2.23 -7.83
2 40 1 104 -1 -1 1 -2.26 1.02
3 113 30 8 -1 1 1 -2.18 6.83
4 52 1 18 -1 -1 2 -4.10 1.18
5 30 13 40 1 -1 -1 1 1 -7.10 -9.80
6 128 13 126 22 -1 -1 1 1 -10.70 1.82
7 100 13 106 -1 -1 1 -19.47 -6.90
8 25 14 121 -1 -1 1 -26.97 -7.71
9 39 45 51 -1 -1 2 -27.30 6.91
10 58 59 57 60 -1 -1 1 1 -27.15 -3.66
11 67 61 66 62 -1 -1 1 1 -24.89 15.58
12 32 1 33 -1 -1 1 -29.46 -0.43
13 25 26 88 -1 -1 1 -32.71 -5.91
14 47 1 18 13 -1 -3 1 1 -36.32 -5.70
15 34 1 11 -1 -3 2 -39.43 -3.58
16 8 45 97 22 -1 -2 1 2 -48.52 2.91
17 25 1 26 -1 -1 1 -49.20 -4.19
18 56 1 21 13 -1 -3 1 2 -61.67 -14.81
19 30 1 13 8 -1 -3 1 1 -65.15 -5.20
20 73 1 39 13 -1 -1 1 1 -68.90 6.66
21 68 1 34 13 -1 -1 1 1 -81.21 11.73
22 26 6 82 -1 -1 1 -109.11 -10.27
23 1 39 14 -1 -1 2 -135.40 6.62
24 25 94 -3 1 -154.04 -18.82
25 23 39 24 -1 -1 2 -216.11 6.50
MD -1.48
MAD 6.90
RMSD 8.25