back to GMTKN55 main page   back to GMTKN55 database sorted by functionals
back to PX13 main page   back to ωB97X-V main page

PX13 results

Density functional: ωB97X-V

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. ωB97X-V
1 nh3_2 nh3_2_ts -1 1 59.3 -0.19
2 nh3_3 nh3_3_ts -1 1 46.9 -0.99
3 nh3_4 nh3_4_ts -1 1 48.4 -0.70
4 h2o_2 h2o_2_ts -1 1 48.6 -1.72
5 h2o_3 h2o_3_ts -1 1 29.8 -2.15
6 h2o_4 h2o_4_ts -1 1 26.6 -2.73
7 h2o_5 h2o_5_ts -1 1 30.1 -3.31
8 h2o_6 h2o_6_ts -1 1 35.1 -3.94
9 hf_2 hf_2_ts -1 1 42.3 -2.95
10 hf_3 hf_3_ts -1 1 20.7 -3.14
11 hf_4 hf_4_ts -1 1 14.7 -3.32
12 hf_5 hf_5_ts -1 1 14.6 -3.76
13 hf_6 hf_6_ts -1 1 16.6 -4.41
MD -2.56
MAD 2.56
RMSD 2.86