Density functional: B2PLYP
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 | -1.03 | -1.22 | -1.38 |
2 | nh3_3 | nh3_3_ts | -1 | 1 | 46.9 | -1.67 | -1.92 | -2.30 |
3 | nh3_4 | nh3_4_ts | -1 | 1 | 48.4 | -1.60 | -2.27 | -2.56 |
4 | h2o_2 | h2o_2_ts | -1 | 1 | 48.6 | -1.86 | -1.76 | -1.98 |
5 | h2o_3 | h2o_3_ts | -1 | 1 | 29.8 | -2.18 | -2.07 | -2.37 |
6 | h2o_4 | h2o_4_ts | -1 | 1 | 26.6 | -2.66 | -2.83 | -3.01 |
7 | h2o_5 | h2o_5_ts | -1 | 1 | 30.1 | -3.08 | -3.12 | -3.58 |
8 | h2o_6 | h2o_6_ts | -1 | 1 | 35.1 | -3.58 | -3.60 | -4.15 |
9 | hf_2 | hf_2_ts | -1 | 1 | 42.3 | -2.37 | -2.17 | -2.41 |
10 | hf_3 | hf_3_ts | -1 | 1 | 20.7 | -2.54 | -2.37 | -2.57 |
11 | hf_4 | hf_4_ts | -1 | 1 | 14.7 | -2.67 | -2.79 | -2.76 |
12 | hf_5 | hf_5_ts | -1 | 1 | 14.6 | -2.93 | -2.91 | -3.10 |
13 | hf_6 | hf_6_ts | -1 | 1 | 16.6 | -3.31 | -3.25 | -3.52 |
MD | -2.42 | -2.48 | -2.74 | |||||
MAD | 2.42 | 2.48 | 2.74 | |||||
RMSD | 2.52 | 2.57 | 2.83 |