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S22 results

Density functional: PW91

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(BJ)
1 01 01a -1 2 3.133 0.14 0.55
2 02 02a -1 2 4.989 0.73 1.01
3 03 03a -1 2 18.753 0.45 1.46
4 04 04a -1 2 16.062 -0.48 0.69
5 05 05a -1 2 20.641 -1.28 0.49
6 06 06a 06b -1 1 1 16.934 -0.83 1.33
7 07 07a 07b -1 1 1 16.66 -1.58 0.74
8 08 08a -1 2 0.527 -0.21 0.28
9 09 09a -1 2 1.472 -0.90 0.09
10 10 10a 10b -1 1 1 1.448 -1.10 0.15
11 11 11a -1 2 2.654 -3.93 -0.15
12 12 12a -1 2 4.255 -4.50 -0.91
13 13 13a -1 2 9.805 -6.42 -1.51
14 14 14a 14b -1 1 1 4.524 -6.11 -0.87
15 15 15a 15b -1 1 1 11.73 -9.45 -2.63
16 16 16a 16b -1 1 1 1.496 -0.08 0.48
17 17 17a 17b -1 1 1 3.275 -0.57 0.52
18 18 18a 18b -1 1 1 2.312 -0.94 0.28
19 19 19a 19b -1 1 1 4.541 -1.34 0.04
20 20 20a 20b -1 1 1 2.717 -2.17 0.03
21 21 21a 21b -1 1 1 5.627 -3.06 -0.14
22 22 22a 22b -1 1 1 7.097 -2.58 -0.28
MD -2.10 0.07
MAD 2.22 0.67
RMSD 3.27 0.91