Density functional: M06
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) | ||
---|---|---|---|---|---|---|---|
1 | nh3_2 | nh3_2_ts | -1 | 1 | 59.3 | -0.79 | -0.72 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -0.79 | -0.70 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | 0.88 | 0.86 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -2.21 | -2.13 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -1.12 | -1.02 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -1.59 | -1.45 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -1.70 | -1.78 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -1.78 | -1.99 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -0.33 | -0.28 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | 1.37 | 1.42 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | 1.68 | 1.80 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | 2.10 | 2.10 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | 2.73 | 2.62 |
MD | -0.12 | -0.10 | |||||
MAD | 1.47 | 1.45 | |||||
RMSD | 1.60 | 1.60 |