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S22 results

Density functional: TPSS0

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 -0.71 0.03 -0.02
2 02 02a -1 2 4.989 -0.27 0.32 0.23
3 03 03a -1 2 18.753 -0.17 1.67 1.73
4 04 04a -1 2 16.062 -1.28 0.78 0.73
5 05 05a -1 2 20.641 -2.04 0.70 0.64
6 06 06a 06b -1 1 1 16.934 -2.31 0.93 0.89
7 07 07a 07b -1 1 1 16.66 -3.00 0.51 0.43
8 08 08a -1 2 0.527 -0.58 0.23 0.13
9 09 09a -1 2 1.472 -1.58 0.11 0.01
10 10 10a 10b -1 1 1 1.448 -1.75 0.12 0.02
11 11 11a -1 2 2.654 -5.33 -0.25 0.06
12 12 12a -1 2 4.255 -5.73 -0.53 -0.30
13 13 13a -1 2 9.805 -7.75 -0.15 -0.37
14 14 14a 14b -1 1 1 4.524 -7.84 -0.70 -0.24
15 15 15a 15b -1 1 1 11.73 -11.14 -0.82 -0.78
16 16 16a 16b -1 1 1 1.496 -0.53 0.35 0.29
17 17 17a 17b -1 1 1 3.275 -1.38 0.55 0.33
18 18 18a 18b -1 1 1 2.312 -1.64 0.33 0.14
19 19 19a 19b -1 1 1 4.541 -1.72 0.48 0.52
20 20 20a 20b -1 1 1 2.717 -2.91 0.18 0.11
21 21 21a 21b -1 1 1 5.627 -4.01 0.12 0.05
22 22 22a 22b -1 1 1 7.097 -3.70 -0.16 -0.42
MD -3.06 0.22 0.19
MAD 3.06 0.46 0.38
RMSD 4.15 0.59 0.55