Density functional: O3LYP
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 | -6.15 | -6.49 | -6.70 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -9.99 | -10.45 | -10.99 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -9.23 | -10.42 | -10.78 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -7.99 | -7.81 | -8.17 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -9.55 | -9.37 | -9.85 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -10.68 | -10.99 | -11.21 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -12.77 | -12.85 | -13.54 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -15.21 | -15.26 | -16.11 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -8.00 | -7.65 | -8.04 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -8.63 | -8.34 | -8.67 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -8.49 | -8.70 | -8.61 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -9.41 | -9.39 | -9.66 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -11.05 | -10.96 | -11.37 |
MD | -9.78 | -9.90 | -10.28 | |||||
MAD | 9.78 | 9.90 | 10.28 | |||||
RMSD | 10.03 | 10.15 | 10.56 |