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PNICO23 results

Density functional: SCAN

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 1 1a 1b -1 1 1 1.43 -0.15 0.00 0.15
2 2 2a 2b -1 1 1 8.02 5.21 5.40 5.63
3 3 3a 3b -1 1 1 0.64 0.20 0.44 0.51
4 4 4a 4b -1 1 1 4.26 1.94 2.20 2.40
5 5 5a 5b -1 1 1 2.86 -0.95 -0.38 -0.09
6 6 6a 6b -1 1 1 1.32 -0.45 -0.24 -0.11
7 7 7a 7b -1 1 1 4.29 1.50 1.72 1.92
8 8 8a 8b -1 1 1 2.63 -0.04 0.19 0.36
9 9 9a 9b -1 1 1 4.91 1.15 1.58 1.82
10 10 10a 10b -1 1 1 2.21 -0.33 -0.10 0.05
11 11 11a 11b -1 1 1 1.40 -0.29 -0.07 0.07
12 12 12a 12b -1 1 1 2.62 0.40 0.64 0.83
13 13 13a 13b -1 1 1 3.98 0.64 0.82 0.86
14 14 14a 14b -1 1 1 4.10 0.58 0.74 0.92
15 15 15a 15b -1 1 1 4.34 0.33 0.51 0.54
16 16 16a 16b -1 1 1 1.78 0.09 0.27 0.34
17 17 17a 17b -1 1 1 7.10 1.20 1.34 1.51
18 18 18a 18b -1 1 1 2.35 0.22 0.40 0.47
19 19 19a 19b -1 1 1 5.95 1.51 1.71 1.82
20 20 20a 20b -1 1 1 8.18 0.57 0.76 0.92
21 21 21a 21b -1 1 1 4.92 0.32 0.52 0.63
22 22 22a 22b -1 1 1 8.03 0.69 0.97 1.16
23 23 23a 23b -1 1 1 10.97 1.18 1.55 1.80
MD 0.67 0.91 1.07
MAD 0.87 0.98 1.08
RMSD 1.37 1.49 1.60