Density functional: B1LYP
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 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 0.0381 | 0.1992 | 0.5451 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.8959 | -0.3901 | -0.5793 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | -1.3194 | -1.3161 | -1.2587 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 0.5054 | 0.0046 | 0.6033 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -4.8875 | -4.7700 | -3.5446 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | -1.8031 | -1.7787 | -1.1509 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.9405 | -1.1082 | -1.3661 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -2.5451 | -2.1384 | -2.7940 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -6.2078 | -6.2369 | -6.5138 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -4.5522 | -4.6850 | -4.8043 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -1.8785 | -2.1520 | -2.2220 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 3.8000 | 2.0822 | 1.5425 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 1.3720 | 1.3509 | 1.4690 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -3.8766 | -3.8750 | -3.5866 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 5.2519 | 5.2467 | 5.1526 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.8003 | 2.7726 | 2.6056 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | 2.4515 | 2.4741 | 2.5470 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | 1.2948 | 1.3079 | 1.3667 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | -1.0763 | -1.1024 | -0.9810 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | 1.6068 | 1.9677 | 1.8241 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 5.2843 | 5.2839 | 5.2591 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -1.7057 | -1.6783 | -1.5744 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.4103 | -2.2958 | -1.9559 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | -1.1047 | -1.1043 | -1.0412 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -3.4553 | -3.4203 | -3.0465 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -2.7720 | -2.7707 | -2.5454 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 1.8351 | 1.8153 | 1.7921 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 2.6798 | 2.3218 | 2.5150 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | 0.3120 | 0.6598 | 0.4574 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | 1.1567 | 1.1663 | 1.1803 |
| MD | -0.37 | -0.41 | -0.34 | |||||||||
| MAD | 2.39 | 2.32 | 2.26 | |||||||||
| RMSD | 2.87 | 2.80 | 2.72 | |||||||||