Density functional: MPW1B95
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 | -1.50 | -1.72 | -1.67 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -1.75 | -2.03 | -2.05 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -0.76 | -1.46 | -1.32 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.50 | -2.41 | -2.55 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.16 | -2.07 | -2.23 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.12 | -2.34 | -2.28 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -2.22 | -2.23 | -2.51 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -2.74 | -2.72 | -3.12 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -3.14 | -2.93 | -3.15 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.76 | -2.59 | -2.76 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.45 | -2.61 | -2.48 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.64 | -2.61 | -2.72 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -3.14 | -3.05 | -3.27 |
MD | -2.30 | -2.37 | -2.47 | |||||
MAD | 2.30 | 2.37 | 2.47 | |||||
RMSD | 2.39 | 2.41 | 2.53 |