Density functional: TPSS1KCIS
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 | 9.15 | 9.69 | 9.03 |
2 | C4H9NH2 | H2O2 | C4H9NO2 | H2O | -1 | -3 | 1 | 4 | -144.38 | 6.27 | 5.97 | 5.96 |
3 | C4H9CHO | H2O2 | C4H9CO2H | H2O | -1 | -1 | 1 | 1 | -89.35 | 5.46 | 4.98 | 4.78 |
4 | C4H9SO2H | H2O2 | C4H9SO3H | H2O | -1 | -1 | 1 | 1 | -82.55 | 7.98 | 6.67 | 6.10 |
5 | trans-2-pentene | H2O2 | pentanediol | -1 | -1 | 1 | -78.51 | 9.28 | 4.40 | 5.91 | ||
6 | toluene | H2 | methylcyclohexane | -1 | -3 | 1 | -66.96 | 10.66 | 4.42 | 7.59 | ||
7 | pentanol | H2O2 | C4H9CHO | H2O | -1 | -1 | 1 | 2 | -63.89 | 3.83 | 5.00 | 4.62 |
8 | C2H5O_2 | C2H4OH_2 | -1 | 1 | -58.53 | 7.80 | 6.53 | 6.17 | ||||
9 | 3-hexene | H2O2 | diethyloxirane | H2O | -1 | -1 | 1 | 1 | -56.64 | 2.60 | 1.45 | 2.24 |
10 | S_C2H5_2 | H2O2 | OS_C2H5_2 | H2O | -1 | -1 | 1 | 1 | -52.85 | 3.80 | 2.13 | 1.83 |
11 | ax-methylcyclohexene | eq-methylcyclohexene | -1 | 1 | -52.60 | -1.91 | -0.77 | -0.69 | ||||
12 | hexyne | H2 | 1-hexene | -1 | -1 | 1 | -46.72 | 0.01 | -1.09 | -1.18 | ||
13 | 2-pentyne | H2 | trans-2-pentene | -1 | -1 | 1 | -44.82 | 1.54 | -0.15 | -0.00 | ||
14 | 2-pentyne | H2 | cis-2-pentene | -1 | -1 | 1 | -43.67 | 1.66 | -0.20 | -0.16 | ||
15 | 2-pentyne | HCN | C2H5CCNCHCH3 | -1 | -1 | 1 | -42.89 | 1.40 | -1.72 | -3.30 | ||
16 | 1-hexene | H2 | n-hexane | -1 | -1 | 1 | -37.08 | 1.37 | 0.14 | 0.73 | ||
17 | 1-pentyne | H2O | C4H9CHO | -1 | -1 | 1 | -34.93 | -2.92 | -5.37 | -4.94 | ||
18 | C3H7NH2 | COCl2 | CO_2NHC3H7_2 | HCl | -2 | -1 | 1 | 2 | -32.47 | 4.08 | 1.60 | 4.00 |
19 | eq-methylcyclohexene | H2 | methylcyclohexane | -1 | -1 | 1 | -32.10 | 3.65 | 0.73 | 2.07 | ||
20 | trans-2-pentene | Cl2 | C2H5CClCHCH3 | HCl | -1 | -1 | 1 | 1 | -31.22 | 4.36 | 2.20 | 2.27 |
21 | 2-pentyne | HCl | C2H5CClCHCH3 | -1 | -1 | 1 | -29.98 | 2.34 | -1.51 | -3.15 | ||
22 | 1-pentene | ethene | Heptene | -1 | -1 | 1 | -25.84 | 3.75 | 0.78 | 0.63 | ||
23 | C4H9CHO | H2 | pentanol | -1 | -1 | 1 | -23.47 | 3.07 | 2.15 | 2.48 | ||
24 | dimethyloxirane | H2O | butanediol | -1 | -1 | 1 | -22.45 | 6.64 | 3.11 | 3.86 | ||
25 | methylpyridine | H2 | dimethylpyrrole | -1 | -1 | 1 | -20.27 | 1.69 | 0.82 | 1.76 | ||
26 | C4H9NCO | NH3 | C4H9NHCONH2 | -1 | -1 | 1 | -19.72 | 4.85 | 1.98 | 1.90 | ||
27 | C3H7CN | H2O | C3H7CONH2 | -1 | -1 | 1 | -19.34 | -3.49 | -5.48 | -5.55 | ||
28 | propylfuran | H2S | propylthiophene H2O | -1 | -1 | 1 | 1 | -19.45 | 4.73 | 4.31 | 0.31 | |
29 | diethylamine | CO | HCON_C2H5_2 | -1 | -1 | 1 | -17.39 | -4.25 | -6.88 | -7.94 | ||
30 | C3H7NCO | H2O | C3H7NH2 | CO2 | -1 | -1 | 1 | 1 | -16.98 | -0.17 | 0.08 | 0.75 |
31 | C3H7CO2C2H3 | ethyl-g-butyrolactone | -1 | 1 | -16.14 | 2.96 | 1.43 | 0.45 | ||||
32 | H2C-C5-CH2 | heptatriyne | -1 | 1 | -14.30 | 9.53 | 9.50 | 9.73 | ||||
33 | methylpyrazole | methylimidazole | -1 | 1 | -13.14 | 1.14 | 1.13 | 1.33 | ||||
34 | 1-pentene | H2O | pentanol | -1 | -1 | 1 | -11.68 | 0.18 | -2.08 | -1.24 | ||
35 | methylfuran | NH3 | methylpyrrole | H2O | -1 | -1 | 1 | 1 | -10.70 | 2.31 | 1.81 | 1.22 |
36 | C3H7CHCO | H2CO | propyloxirane | CO | -1 | -1 | 1 | 1 | -9.39 | 6.70 | 5.72 | 6.55 |
37 | pentanol | CO | HCO2C5H11 | -1 | -1 | 1 | -8.53 | -6.18 | -7.32 | -8.19 | ||
38 | C3H7S_2 | H2 | C3H7SH | -1 | -1 | 2 | -6.63 | -0.44 | 1.46 | 5.20 | ||
39 | pentadiene | ethene | ax-methylcyclohexene | 1 | 1 | -1 | -6.65 | -9.96 | -4.84 | -2.78 | ||
40 | hexandione | methyl-d-valerolactone | -1 | 1 | -6.45 | 2.26 | 1.66 | 0.74 | ||||
41 | C2H5CO2H | methanol | C2H5CO2CH3 | H2O | -1 | -1 | 1 | 1 | -5.11 | 2.02 | 1.14 | 1.03 |
42 | C4H9ONO | C4H9NO2 | -1 | 1 | -3.25 | -0.89 | -0.94 | -1.09 | ||||
43 | n-hexane | neo-hexane | -1 | 1 | -2.64 | 3.77 | 1.59 | 1.17 | ||||
44 | methylcyclohexa-1,4-diene | methylcyclohexa-1,3-diene | -1 | 1 | -2.48 | -1.10 | -1.02 | -1.06 | ||||
45 | 1-pentene | trans-2-pentene | -1 | 1 | -2.11 | -0.91 | -0.42 | -0.76 | ||||
46 | toluene | H2 | methylcyclohexa-1,3-diene | -1 | -1 | 1 | -1.47 | 4.42 | 2.76 | 3.69 | ||
47 | cis-2-pentene | trans-2-pentene | -1 | 1 | -1.15 | -0.12 | 0.05 | 0.16 | ||||
48 | 3-methylpentane | dimethylbutane | -1 | 1 | -0.86 | 1.31 | 0.65 | 0.53 | ||||
49 | C2H5CO2H | NH3 | C2H5CONH2 | H2O | -1 | -1 | 1 | 1 | -0.43 | 0.80 | 0.39 | 0.18 |
50 | n-nonane | tetramethylpentane | -1 | 1 | -0.41 | 9.50 | 3.62 | 2.45 | ||||
51 | C3H7CO2H | NH3 | C3H7CONH2 | H2O | -1 | -1 | 1 | 1 | -0.18 | 0.79 | 0.39 | 0.17 |
MD | 2.50 | 1.23 | 1.32 | |||||||||
MAD | 3.76 | 2.79 | 2.97 | |||||||||
RMSD | 4.77 | 3.74 | 3.97 |