Density functional: B1P86
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 | -3.76 | -3.97 | -4.17 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -6.70 | -7.07 | -7.45 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -6.31 | -7.46 | -7.59 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.67 | -4.51 | -4.79 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.35 | -6.24 | -6.55 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -7.23 | -7.63 | -7.63 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -8.53 | -9.09 | -9.19 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -10.10 | -10.59 | -10.91 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -4.98 | -4.68 | -5.01 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -6.08 | -5.74 | -6.09 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -6.09 | -6.20 | -6.17 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -6.68 | -6.92 | -6.88 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -7.75 | -7.98 | -8.05 |
MD | -6.56 | -6.78 | -6.96 | |||||
MAD | 6.56 | 6.78 | 6.96 | |||||
RMSD | 6.75 | 7.01 | 7.18 |