Density functional: M052X
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 | -0.93 | -0.87 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -2.05 | -1.94 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.20 | -1.15 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -4.38 | -4.32 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -6.43 | -6.34 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -7.79 | -7.67 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -9.50 | -9.46 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -11.37 | -11.47 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -5.88 | -5.86 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -9.01 | -8.99 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -10.80 | -10.72 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -12.75 | -12.69 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -15.07 | -15.09 |
MD | -7.47 | -7.43 | |||||
MAD | 7.47 | 7.43 | |||||
RMSD | 8.63 | 8.61 |