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PX13 results

Density functional: PWPB95

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 nh3_2 nh3_2_ts -1 1 59.3 -0.61 -0.73 -0.71
2 nh3_3 nh3_3_ts -1 1 46.9 -0.28 -0.43 -0.46
3 nh3_4 nh3_4_ts -1 1 48.4 0.43 0.00 0.09
4 h2o_2 h2o_2_ts -1 1 48.6 -1.60 -1.53 -1.63
5 h2o_3 h2o_3_ts -1 1 29.8 -1.07 -0.99 -1.11
6 h2o_4 h2o_4_ts -1 1 26.6 -1.00 -1.12 -1.09
7 h2o_5 h2o_5_ts -1 1 30.1 -0.85 -0.84 -1.02
8 h2o_6 h2o_6_ts -1 1 35.1 -0.98 -0.98 -1.22
9 hf_2 hf_2_ts -1 1 42.3 -2.14 -2.01 -2.15
10 hf_3 hf_3_ts -1 1 20.7 -1.72 -1.61 -1.72
11 hf_4 hf_4_ts -1 1 14.7 -1.51 -1.61 -1.53
12 hf_5 hf_5_ts -1 1 14.6 -1.57 -1.53 -1.61
13 hf_6 hf_6_ts -1 1 16.6 -1.78 -1.72 -1.86
MD -1.13 -1.16 -1.23
MAD 1.19 1.16 1.25
RMSD 1.31 1.28 1.37