Density functional: mPWLYP
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 | C6H12O | H2O2 | ethyl-g-butyrolactone | H2O | -1 | -2 | 1 | 3 | -150.81 | 8.80 | 9.05 | 9.00 |
2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 7.06 | 6.74 | 6.99 |
3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 7.32 | 6.89 | 6.87 |
4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 14.69 | 13.72 | 13.60 |
5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 14.76 | 11.32 | 12.05 | ||
6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 21.21 | 16.88 | 17.57 | ||
7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 1.83 | 2.56 | 2.59 |
8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 10.37 | 9.52 | 9.29 | ||||
9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 9.25 | 8.41 | 8.90 |
10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 4.28 | 3.02 | 3.10 |
11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | 0.02 | 0.79 | 0.88 | ||||
12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 3.35 | 2.58 | 2.35 | ||
13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 4.54 | 3.38 | 3.24 | ||
14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 4.77 | 3.43 | 3.24 | ||
15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 4.99 | 2.66 | 1.81 | ||
16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 5.29 | 4.48 | 4.55 | ||
17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | 1.88 | 0.19 | 0.25 | ||
18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 6.91 | 4.74 | 5.24 |
19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 7.49 | 5.46 | 5.83 | ||
20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 6.32 | 4.93 | 4.90 |
21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 6.14 | 3.58 | 3.09 | ||
22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 8.01 | 5.87 | 5.63 | ||
23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 6.04 | 5.45 | 5.41 | ||
24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 5.38 | 2.95 | 3.22 | ||
25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 5.67 | 4.97 | 5.25 | ||
26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 8.42 | 6.39 | 6.12 | ||
27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -0.43 | -1.85 | -1.97 | ||
28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 5.17 | 4.83 | 3.75 | |
29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -1.98 | -4.05 | -4.58 | ||
30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | 1.23 | 1.50 | 1.73 |
31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 8.40 | 7.18 | 6.71 | ||||
32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 12.65 | 12.64 | 12.74 | ||||
33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.12 | 1.16 | 1.21 | ||||
34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 4.58 | 3.08 | 3.32 | ||
35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 2.84 | 2.49 | 2.12 |
36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 12.95 | 12.31 | 12.66 |
37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -4.19 | -5.11 | -5.61 | ||
38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -0.70 | 0.77 | 1.45 | ||
39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -17.98 | -14.17 | -13.02 | ||
40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 7.25 | 6.81 | 6.26 | ||||
41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.06 | 1.43 | 1.42 |
42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | 1.23 | 1.22 | 1.16 | ||||
43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.85 | 2.16 | 2.05 | ||||
44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.42 | -1.33 | -1.35 | ||||
45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.87 | -0.54 | -0.69 | ||||
46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 6.91 | 5.75 | 5.92 | ||
47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.23 | -0.05 | -0.00 | ||||
48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.29 | 0.83 | 0.78 | ||||
49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.66 | 0.38 | 0.23 |
50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 10.62 | 6.12 | 5.52 | ||||
51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.71 | 0.42 | 0.27 |
MD | 4.72 | 3.80 | 3.79 | |||||||||
MAD | 5.81 | 4.87 | 4.85 | |||||||||
RMSD | 7.47 | 6.29 | 6.30 |