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G21EA results

Density functional: DSD-BLYP

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 -2.63 -2.63 -2.63
2 EA_o EA_o- 1 -1 33.7 -1.32 -1.32 -1.32
3 EA_f EA_f- 1 -1 78.4 -0.25 -0.25 -0.25
4 EA_si EA_si- 1 -1 32.1 -2.82 -2.82 -2.82
5 EA_p EA_p- 1 -1 17.3 -1.24 -1.24 -1.24
6 EA_s EA_s- 1 -1 48.0 -1.61 -1.61 -1.61
7 EA_cl EA_cl- 1 -1 83.5 -1.08 -1.08 -1.08
8 EA_8n EA_8 1 -1 27.9 -1.20 -1.20 -1.20
9 EA_9n EA_9 1 -1 13.4 -1.10 -1.11 -1.10
10 EA_10n EA_10 1 -1 1.2 -2.49 -2.50 -2.49
11 EA_11n EA_11 1 -1 8.3 -1.52 -1.52 -1.52
12 EA_12n EA_12 1 -1 16.8 -0.47 -0.47 -0.47
13 EA_13n EA_13 1 -1 41.7 -0.13 -0.13 -0.13
14 EA_14n EA_14 1 -1 29.3 -2.70 -2.70 -2.70
15 EA_15n EA_15 1 -1 25.1 -1.78 -1.77 -1.78
16 EA_16n EA_16 1 -1 31.4 -3.52 -3.54 -3.52
17 EA_17n EA_17 1 -1 23.5 -1.85 -1.85 -1.85
18 EA_18n EA_18 1 -1 28.8 -2.06 -2.06 -2.06
19 EA_19n EA_19 1 -1 54.2 -2.46 -2.46 -2.46
20 EA_20n EA_20 1 -1 9.5 -1.89 -1.89 -1.89
21 EA_21n EA_21 1 -1 -0.2 -0.49 -0.49 -0.49
22 EA_22n EA_22 1 -1 89.5 3.85 3.85 3.85
23 EA_23n EA_23 1 -1 24.9 -1.14 -1.14 -1.14
24 EA_24n EA_24 1 -1 38.0 -2.08 -2.08 -2.10
25 EA_25n EA_25 1 -1 54.7 2.37 2.44 2.20
MD -1.26 -1.26 -1.27
MAD 1.76 1.77 1.76
RMSD 2.00 2.00 1.99