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G21EA results

Density functional: PBEh1PBE

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 3.38 3.38 3.38
2 EA_o EA_o- 1 -1 33.7 -1.68 -1.68 -1.68
3 EA_f EA_f- 1 -1 78.4 -3.71 -3.71 -3.71
4 EA_si EA_si- 1 -1 32.1 1.42 1.42 1.42
5 EA_p EA_p- 1 -1 17.3 0.89 0.89 0.89
6 EA_s EA_s- 1 -1 48.0 -0.31 -0.31 -0.31
7 EA_cl EA_cl- 1 -1 83.5 -1.22 -1.22 -1.22
8 EA_8n EA_8 1 -1 27.9 3.83 3.83 3.83
9 EA_9n EA_9 1 -1 13.4 -2.15 -2.16 -2.15
10 EA_10n EA_10 1 -1 1.2 -4.14 -4.15 -4.14
11 EA_11n EA_11 1 -1 8.3 -2.69 -2.69 -2.69
12 EA_12n EA_12 1 -1 16.8 -4.36 -4.36 -4.36
13 EA_13n EA_13 1 -1 41.7 -4.82 -4.82 -4.82
14 EA_14n EA_14 1 -1 29.3 1.93 1.93 1.93
15 EA_15n EA_15 1 -1 25.1 3.18 3.18 3.18
16 EA_16n EA_16 1 -1 31.4 -2.37 -2.40 -2.37
17 EA_17n EA_17 1 -1 23.5 -1.28 -1.28 -1.28
18 EA_18n EA_18 1 -1 28.8 -2.39 -2.39 -2.39
19 EA_19n EA_19 1 -1 54.2 -2.82 -2.82 -2.82
20 EA_20n EA_20 1 -1 9.5 -4.08 -4.08 -4.08
21 EA_21n EA_21 1 -1 -0.2 4.11 4.11 4.11
22 EA_22n EA_22 1 -1 89.5 0.28 0.28 0.28
23 EA_23n EA_23 1 -1 24.9 3.62 3.62 3.62
24 EA_24n EA_24 1 -1 38.0 -2.25 -2.25 -2.26
25 EA_25n EA_25 1 -1 54.7 4.12 4.21 4.04
MD -0.54 -0.54 -0.54
MAD 2.68 2.69 2.68
RMSD 2.98 2.99 2.97