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S22 results

Density functional: B98

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 -0.41 0.35 0.20
2 02 02a -1 2 4.989 -0.02 0.62 0.40
3 03 03a -1 2 18.753 -0.69 1.42 1.08
4 04 04a -1 2 16.062 -1.33 0.89 0.52
5 05 05a -1 2 20.641 -2.11 0.47 0.37
6 06 06a 06b -1 1 1 16.934 -2.28 0.65 0.65
7 07 07a 07b -1 1 1 16.66 -2.84 0.35 0.31
8 08 08a -1 2 0.527 -0.43 0.14 0.19
9 09 09a -1 2 1.472 -1.15 0.70 0.28
10 10 10a 10b -1 1 1 1.448 -1.40 0.24 0.21
11 11 11a -1 2 2.654 -4.70 -0.43 0.40
12 12 12a -1 2 4.255 -5.15 -0.37 0.04
13 13 13a -1 2 9.805 -6.95 -0.06 0.03
14 14 14a 14b -1 1 1 4.524 -7.14 -0.88 0.09
15 15 15a 15b -1 1 1 11.73 -10.46 -0.92 -0.61
16 16 16a 16b -1 1 1 1.496 -0.29 0.52 0.46
17 17 17a 17b -1 1 1 3.275 -1.03 0.74 0.53
18 18 18a 18b -1 1 1 2.312 -1.27 0.45 0.35
19 19 19a 19b -1 1 1 4.541 -1.61 0.76 0.50
20 20 20a 20b -1 1 1 2.717 -2.61 0.04 0.19
21 21 21a 21b -1 1 1 5.627 -3.66 -0.15 0.09
22 22 22a 22b -1 1 1 7.097 -3.18 0.01 -0.18
MD -2.76 0.25 0.28
MAD 2.76 0.51 0.35
RMSD 3.79 0.61 0.42