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G21EA results

Density functional: B97-D3

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. D3(0) D3(BJ)
1 EA_c EA_c- 1 -1 29.2 2.15 2.15
2 EA_o EA_o- 1 -1 33.7 2.78 2.78
3 EA_f EA_f- 1 -1 78.4 4.37 4.37
4 EA_si EA_si- 1 -1 32.1 -2.13 -2.13
5 EA_p EA_p- 1 -1 17.3 2.13 2.13
6 EA_s EA_s- 1 -1 48.0 0.03 0.03
7 EA_cl EA_cl- 1 -1 83.5 -0.74 -0.74
8 EA_8n EA_8 1 -1 27.9 3.10 3.10
9 EA_9n EA_9 1 -1 13.4 2.22 2.33
10 EA_10n EA_10 1 -1 1.2 1.34 1.46
11 EA_11n EA_11 1 -1 8.3 2.21 2.21
12 EA_12n EA_12 1 -1 16.8 1.69 1.69
13 EA_13n EA_13 1 -1 41.7 2.05 2.05
14 EA_14n EA_14 1 -1 29.3 -1.17 -1.17
15 EA_15n EA_15 1 -1 25.1 0.38 0.37
16 EA_16n EA_16 1 -1 31.4 -0.98 -0.96
17 EA_17n EA_17 1 -1 23.5 0.02 0.02
18 EA_18n EA_18 1 -1 28.8 -0.94 -0.95
19 EA_19n EA_19 1 -1 54.2 -2.13 -2.13
20 EA_20n EA_20 1 -1 9.5 -2.98 -2.98
21 EA_21n EA_21 1 -1 -0.2 5.69 5.69
22 EA_22n EA_22 1 -1 89.5 -3.27 -3.27
23 EA_23n EA_23 1 -1 24.9 1.37 1.36
24 EA_24n EA_24 1 -1 38.0 -3.82 -3.84
25 EA_25n EA_25 1 -1 54.7 9.14 8.58
MD 0.90 0.89
MAD 2.35 2.34
RMSD 3.03 2.97