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G21EA results

Density functional: B1LYP

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 EA_c EA_c- 1 -1 29.2 -1.85 -1.85 -1.85
2 EA_o EA_o- 1 -1 33.7 -0.29 -0.29 -0.29
3 EA_f EA_f- 1 -1 78.4 -3.05 -3.05 -3.05
4 EA_si EA_si- 1 -1 32.1 -4.48 -4.48 -4.48
5 EA_p EA_p- 1 -1 17.3 1.86 1.86 1.86
6 EA_s EA_s- 1 -1 48.0 -1.06 -1.06 -1.06
7 EA_cl EA_cl- 1 -1 83.5 -2.91 -2.91 -2.91
8 EA_8n EA_8 1 -1 27.9 -0.82 -0.82 -0.82
9 EA_9n EA_9 1 -1 13.4 -0.40 -0.43 -0.40
10 EA_10n EA_10 1 -1 1.2 -3.91 -3.94 -3.91
11 EA_11n EA_11 1 -1 8.3 -1.05 -1.05 -1.05
12 EA_12n EA_12 1 -1 16.8 -4.06 -4.06 -4.06
13 EA_13n EA_13 1 -1 41.7 -4.62 -4.62 -4.62
14 EA_14n EA_14 1 -1 29.3 -3.52 -3.52 -3.52
15 EA_15n EA_15 1 -1 25.1 -1.72 -1.70 -1.71
16 EA_16n EA_16 1 -1 31.4 -3.64 -3.69 -3.62
17 EA_17n EA_17 1 -1 23.5 -1.32 -1.32 -1.32
18 EA_18n EA_18 1 -1 28.8 -3.44 -3.43 -3.44
19 EA_19n EA_19 1 -1 54.2 -4.47 -4.47 -4.47
20 EA_20n EA_20 1 -1 9.5 -1.79 -1.79 -1.79
21 EA_21n EA_21 1 -1 -0.2 4.00 4.00 4.00
22 EA_22n EA_22 1 -1 89.5 0.68 0.68 0.68
23 EA_23n EA_23 1 -1 24.9 0.41 0.41 0.41
24 EA_24n EA_24 1 -1 38.0 -3.28 -3.28 -3.30
25 EA_25n EA_25 1 -1 54.7 6.65 6.83 6.46
MD -1.52 -1.52 -1.53
MAD 2.61 2.62 2.60
RMSD 3.08 3.10 3.07