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S22 results

Density functional: revTPSS

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 01 01a -1 2 3.133 -0.62 0.09 0.04
2 02 02a -1 2 4.989 -0.08 0.50 0.39
3 03 03a -1 2 18.753 -1.03 0.74 0.73
4 04 04a -1 2 16.062 -1.86 0.12 0.02
5 05 05a -1 2 20.641 -2.95 -0.34 -0.40
6 06 06a 06b -1 1 1 16.934 -2.72 0.33 0.33
7 07 07a 07b -1 1 1 16.66 -3.55 -0.25 -0.27
8 08 08a -1 2 0.527 -0.66 0.01 0.02
9 09 09a -1 2 1.472 -1.62 -0.01 -0.11
10 10 10a 10b -1 1 1 1.448 -1.66 0.12 0.05
11 11 11a -1 2 2.654 -4.69 -0.03 0.50
12 12 12a -1 2 4.255 -5.29 -0.50 -0.10
13 13 13a -1 2 9.805 -7.54 -0.53 -0.48
14 14 14a 14b -1 1 1 4.524 -6.90 -0.30 0.40
15 15 15a 15b -1 1 1 11.73 -10.33 -0.74 -0.45
16 16 16a 16b -1 1 1 1.496 -0.60 0.22 0.19
17 17 17a 17b -1 1 1 3.275 -1.23 0.54 0.39
18 18 18a 18b -1 1 1 2.312 -1.56 0.28 0.15
19 19 19a 19b -1 1 1 4.541 -1.89 0.27 0.22
20 20 20a 20b -1 1 1 2.717 -2.85 0.10 0.08
21 21 21a 21b -1 1 1 5.627 -3.82 0.05 0.10
22 22 22a 22b -1 1 1 7.097 -3.65 -0.30 -0.50
MD -3.05 0.02 0.06
MAD 3.05 0.29 0.27
RMSD 3.96 0.36 0.33