Date: Thu Mar 11 08:54:51 2021
Empirical | Name | Expt. |
PM7 |
PM6-D3H4 |
PM6-D3H4X |
PM6 |
PM6-DH2X |
PM6-DH+ |
Ref. |
N2H6 | 01 Ammonia dimer | -3.17 |
-1.18 |
-0.68 |
-0.68 |
0.87 |
-0.03 |
0.01 |
1 |
H4O2 | 02 Water dimer | -5.02 |
0.11 |
-0.08 |
-0.08 |
1.08 |
0.12 |
-1.45 |
1 |
C2H4O4 | 03 Formic acid dimer | -18.61 |
-0.01 |
0.01 |
0.01 |
7.47 |
-0.04 |
0.69 |
1 |
C2N2H6O2 | 04 Formamide dimer | -15.96 |
-0.67 |
-1.33 |
-1.33 |
3.41 |
0.10 |
-1.89 |
1 |
C8N4H8O4 | 05 Uracil HB | -20.47 |
1.45 |
1.54 |
1.54 |
7.15 |
-0.73 |
1.11 |
1 |
C10N3H11O | 06 Pyridoxine - aminopyridine | -16.71 |
-1.21 |
0.03 |
0.03 |
6.73 |
0.36 |
-0.19 |
1 |
C10N7H11O2 | 07 Adenine - thymine WC | -16.37 |
-0.90 |
0.52 |
0.52 |
7.31 |
-0.08 |
-0.52 |
1 |
C2H8 | 08 Methane methane | -0.53 |
0.17 |
0.09 |
0.09 |
0.47 |
0.08 |
0.08 |
1 |
C4H8 | 09 Ethylene dimer | -1.51 |
0.44 |
0.18 |
0.18 |
1.11 |
0.45 |
0.45 |
1 |
C7H10 | 10 Benzene - methane | -1.50 |
-0.29 |
-0.15 |
-0.15 |
1.03 |
0.11 |
0.11 |
1 |
C12H12 | 11 Benzene dimer stack | -2.73 |
-1.46 |
-0.07 |
-0.07 |
2.86 |
-0.84 |
-0.84 |
1 |
C8N4H8 | 12 Pyrazine dimer | -4.42 |
-1.25 |
-0.42 |
-0.42 |
2.61 |
-0.92 |
-0.92 |
1 |
C8N4H8O4 | 13 Uracil dimer stack | -9.88 |
1.30 |
0.66 |
0.66 |
5.42 |
0.44 |
0.47 |
1 |
C14NH13 | 14 Indole - benzene stack | -5.22 |
-0.73 |
1.11 |
1.11 |
5.29 |
0.17 |
0.17 |
1 |
C10N7H11O2 | 15 Adenine - thymine stack | -12.23 |
0.86 |
1.09 |
1.09 |
7.29 |
0.54 |
0.54 |
1 |
C4H6 | 16 Ethylene - acetylene | -1.53 |
0.54 |
0.46 |
0.46 |
0.98 |
0.58 |
0.58 |
1 |
C6H8O | 17 Benzene - water | -3.28 |
0.51 |
-0.11 |
-0.11 |
1.00 |
0.10 |
0.10 |
1 |
C6NH9 | 18 Benzene - ammonia | -2.35 |
-0.54 |
-0.34 |
-0.34 |
0.82 |
-0.19 |
-0.19 |
1 |
C7NH7 | 19 Benzene - HCN | -4.46 |
1.41 |
1.03 |
1.03 |
2.48 |
1.47 |
1.47 |
1 |
C12H12 | 20 Benzene dimer "T" | -2.74 |
-0.56 |
0.04 |
0.04 |
1.99 |
0.15 |
0.15 |
1 |
C14NH13 | 21 Indole - benzene T | -5.73 |
-0.25 |
0.81 |
0.81 |
3.33 |
0.80 |
0.80 |
1 |
C12H12O2 | 22 Phenol dimer | -7.05 |
0.79 |
-0.80 |
-0.80 |
3.67 |
-0.01 |
-0.01 |
1 |
H4O2 | 01 Water - Water | -4.92 |
0.04 |
-0.19 |
-0.19 |
1.01 |
0.04 |
-1.55 |
1 |
CH6O2 | 02 Water - Methanol | -5.59 |
0.56 |
-0.10 |
-0.10 |
1.36 |
-1.23 |
-1.36 |
1 |
CNH7O | 03 Water - MeNH2 | -6.91 |
0.10 |
-0.64 |
-0.64 |
2.86 |
0.62 |
-0.21 |
1 |
C3NH9O2 | 04 Water - Peptide | -8.10 |
0.46 |
-0.17 |
-0.17 |
1.82 |
0.08 |
-1.02 |
1 |
C2H8O2 | 05 MeOH - MeOH | -5.76 |
1.13 |
-0.68 |
-0.68 |
2.27 |
-0.51 |
-0.71 |
1 |
C2NH9O | 06 MeOH - MeNH2 | -7.55 |
1.51 |
0.56 |
0.56 |
4.46 |
1.83 |
0.91 |
1 |
C4NH11O2 | 07 MeOH - Peptide | -8.23 |
1.44 |
-0.20 |
-0.20 |
3.31 |
1.29 |
0.30 |
1 |
CH6O2 | 08 MeOH - Water | -5.01 |
0.72 |
-0.84 |
-0.84 |
1.82 |
0.75 |
-0.89 |
1 |
C2NH9O | 09 MeNH2 - MeOH | -3.06 |
-1.52 |
-1.08 |
-1.08 |
0.77 |
-0.92 |
-2.09 |
1 |
C2N2H10 | 10 MeNH2 - MeNH2 | -4.16 |
-1.22 |
-0.56 |
-0.56 |
2.32 |
0.85 |
-0.12 |
1 |
C4N2H12O | 11 MeNH2 - Peptide | -5.42 |
-0.77 |
-1.06 |
-1.06 |
1.57 |
0.07 |
-0.23 |
1 |
CNH7O | 12 MeNH2 - Water | -7.27 |
0.79 |
-0.24 |
-0.24 |
3.42 |
1.29 |
0.73 |
1 |
C4NH11O2 | 13 Peptide - MeOH | -6.19 |
-0.29 |
-0.30 |
-0.30 |
1.97 |
-0.20 |
0.16 |
1 |
C4N2H12O | 14 Peptide - MeNH2 | -7.45 |
-1.91 |
-0.03 |
-0.03 |
3.28 |
0.58 |
-0.05 |
1 |
C6N2H14O2 | 15 Peptide - Peptide | -8.63 |
-0.83 |
-0.18 |
-0.18 |
2.72 |
0.20 |
-0.68 |
1 |
C3NH9O2 | 16 Peptide - Water | -5.12 |
-0.99 |
-0.42 |
-0.42 |
1.28 |
0.31 |
-0.24 |
1 |
C8N4H8O4 | 17 Uracil - Uracil (BP) | -17.18 |
1.12 |
0.38 |
0.38 |
5.84 |
-1.71 |
-0.21 |
1 |
C5NH7O | 18 Water - Pyridine | -6.86 |
0.73 |
-0.05 |
-0.05 |
3.73 |
2.34 |
0.47 |
1 |
C6NH9O | 19 MeOH - Pyridine | -7.41 |
1.87 |
1.16 |
1.16 |
5.23 |
3.53 |
1.53 |
1 |
C4H8O4 | 20 AcOH - AcOH | -19.09 |
0.31 |
0.26 |
0.26 |
7.99 |
-0.20 |
1.13 |
1 |
C4N2H10O2 | 21 AnNH2 - AcNH2 | -16.27 |
-0.42 |
-1.14 |
-1.14 |
3.89 |
0.18 |
-1.58 |
1 |
C6N2H8O4 | 22 AcOH - Uracil | -19.49 |
1.28 |
0.67 |
0.67 |
7.46 |
-0.50 |
1.20 |
1 |
C6N3H9O3 | 23 AcNH2 - Uracil | -19.19 |
0.28 |
-0.20 |
-0.20 |
5.14 |
-0.29 |
-0.64 |
1 |
C12H12 | 24 Benzene - Benzene (pi - pi) | -2.82 |
-1.55 |
0.31 |
0.31 |
2.86 |
-0.65 |
-0.65 |
1 |
C10N2H10 | 25 Pyridine - Pyridine (pi - pi) | -3.90 |
-1.36 |
0.15 |
0.15 |
2.87 |
-0.72 |
-0.72 |
1 |
C8N4H8O4 | 26 Uracil - Uracil (pi - pi) | -9.83 |
1.35 |
0.58 |
0.58 |
5.46 |
0.45 |
0.48 |
1 |
C11NH11 | 27 Benzene - Pyridine (pi - pi) | -3.44 |
-1.42 |
0.22 |
0.22 |
2.88 |
-0.68 |
-0.68 |
1 |
C10N2H10O2 | 28 Benzene - Uracil (pi - pi) | -5.71 |
0.20 |
0.47 |
0.47 |
4.08 |
-0.28 |
-0.28 |
1 |
C9N3H9O2 | 29 Pyridine - uracil (pi - pi) | -6.82 |
-0.03 |
0.02 |
0.02 |
3.58 |
-0.68 |
-0.68 |
1 |
C8H10 | 30 Benzene - Ethylene | -1.43 |
-0.69 |
0.06 |
0.06 |
1.55 |
-0.45 |
-0.45 |
1 |
C6N2H8O2 | 31 Uracil - Ethylene | -3.38 |
0.65 |
0.35 |
0.35 |
2.34 |
0.14 |
0.14 |
1 |
C6N2H6O2 | 32 Uracil - Ethyne | -3.74 |
1.40 |
0.97 |
0.97 |
2.66 |
0.85 |
0.85 |
1 |
C7NH9 | 33 Pyridine - Ethylene | -1.87 |
-0.43 |
0.06 |
0.06 |
1.63 |
-0.34 |
-0.34 |
1 |
C10H24 | 34 Pentane - Pentane | -3.78 |
-0.28 |
0.41 |
0.41 |
3.14 |
0.72 |
0.72 |
1 |
C10H24 | 35 Neopentane - Pentane | -2.61 |
-0.85 |
-0.01 |
-0.01 |
1.92 |
0.13 |
0.13 |
1 |
C10H24 | 36 Neopentane - Neopentane | -1.78 |
-0.99 |
-0.19 |
-0.19 |
1.23 |
-0.21 |
-0.21 |
1 |
C10H22 | 37 Cyclopentane - Neopentane | -2.40 |
-0.93 |
0.01 |
0.01 |
1.71 |
0.03 |
0.03 |
1 |
C10H20 | 38 Cyclopentane - Cyclopentane | -3.00 |
-0.43 |
0.72 |
0.72 |
2.61 |
0.67 |
0.67 |
1 |
C11H16 | 39 Benzene - Cyclopentane | -3.58 |
-0.62 |
0.25 |
0.25 |
3.04 |
0.56 |
0.56 |
1 |
C11H18 | 40 Benzene - Neopentane | -2.90 |
-0.99 |
-0.12 |
-0.12 |
2.19 |
0.19 |
0.19 |
1 |
C9N2H16O2 | 41 Uracil - Pentane | -4.85 |
-0.24 |
-0.74 |
-0.74 |
3.06 |
-0.11 |
-0.11 |
1 |
C9N2H14O2 | 42 Uracil - Cyclopentane | -4.14 |
-0.33 |
-0.38 |
-0.38 |
2.90 |
0.05 |
0.05 |
1 |
C9N2H16O2 | 43 Uracil - Neopentane | -3.71 |
0.13 |
-0.10 |
-0.10 |
2.66 |
0.30 |
0.30 |
1 |
C7H16 | 44 Ethylene - Pentane | -2.01 |
-0.13 |
0.09 |
0.09 |
1.55 |
0.28 |
0.28 |
1 |
C7H14 | 45 Ethyne - Pentane | -1.75 |
0.07 |
0.14 |
0.14 |
1.46 |
0.27 |
0.27 |
1 |
C8NH19O | 46 Peptide - Pentane | -4.26 |
0.49 |
-0.04 |
-0.04 |
3.00 |
0.60 |
0.60 |
1 |
C12H12 | 47 Benzene - Benzene (TS) | -2.88 |
-0.33 |
0.09 |
0.09 |
2.07 |
0.22 |
0.22 |
1 |
C10N2H10 | 48 Pyridine - Pyridine (TS) | -3.54 |
0.20 |
0.27 |
0.27 |
2.31 |
0.53 |
0.53 |
1 |
C11NH11 | 49 Benzene - Pyridine (TS) | -3.33 |
-0.17 |
0.15 |
0.15 |
2.17 |
0.32 |
0.32 |
1 |
C8H8 | 50 Benzene - Ethyne (CH - pi) | -2.87 |
0.79 |
0.53 |
0.53 |
1.86 |
0.86 |
0.86 |
1 |
C4H4 | 51 Ethyne - Ethyne (TS) | -1.52 |
0.71 |
0.57 |
0.57 |
1.06 |
0.73 |
0.73 |
1 |
C8H10O2 | 52 Benzene - AcOH (OH - pi) | -4.36 |
0.91 |
0.49 |
0.49 |
2.76 |
0.64 |
0.64 |
1 |
C8NH11O | 53 Benzene - AcNH2 (NH - pi) | -3.28 |
-0.41 |
-0.69 |
-0.69 |
0.90 |
-0.47 |
-0.47 |
1 |
C6H8O | 54 Benzene - Water (OH - pi) | -4.19 |
1.38 |
0.72 |
0.72 |
1.87 |
0.96 |
0.96 |
1 |
C7H10O | 55 Benzene - MeOH (OH - pi) | -4.71 |
1.37 |
0.99 |
0.99 |
2.80 |
1.25 |
1.25 |
1 |
C7NH11 | 56 Benzene - MeNH2 (NH - pi) | -3.23 |
-0.34 |
-0.05 |
-0.05 |
1.81 |
0.09 |
0.09 |
1 |
C9NH13O | 57 Benzene - Peptide (NH - pi) | -5.28 |
-0.09 |
0.39 |
0.39 |
3.00 |
0.56 |
0.56 |
1 |
C10N2H10 | 58 Pyridine - Pyridine (CH - N) | -4.15 |
0.55 |
0.49 |
0.49 |
1.64 |
0.71 |
0.71 |
1 |
C2H4O | 59 Ethyne - Water | -2.85 |
1.39 |
0.75 |
0.75 |
1.09 |
0.91 |
0.91 |
1 |
C4H6O2 | 60 Ethyne - AcOH (OH-pi) | -4.87 |
2.56 |
2.08 |
2.08 |
3.04 |
2.47 |
2.47 |
1 |
C7H16O2 | 61 Pentane - AcOH | -2.91 |
0.15 |
-0.58 |
-0.58 |
1.59 |
-0.23 |
-0.23 |
1 |
C7NH17O | 62 Pentane - AcNH2 | -3.53 |
0.08 |
-0.41 |
-0.41 |
1.99 |
-0.01 |
-0.01 |
1 |
C8H10O2 | 63 Benzene - AcOH | -3.80 |
-0.15 |
-0.53 |
-0.53 |
1.23 |
-0.30 |
-0.30 |
1 |
C5NH11O | 64 Peptide - Ethylene | -3.00 |
0.63 |
0.10 |
0.10 |
1.74 |
0.47 |
0.47 |
1 |
C7NH7 | 65 Pyridine - Ethyne | -3.99 |
2.22 |
2.11 |
2.11 |
2.74 |
2.24 |
2.24 |
1 |
C6N2H10 | 66 MeNH2 - Pyridine | -3.97 |
-0.33 |
-0.61 |
-0.61 |
2.68 |
1.12 |
1.00 |
1 |
CH4F2 | 01 Methane - F2 | -0.48 |
0.68 |
0.56 |
0.56 |
0.87 |
0.72 |
0.72 |
1 |
CH4Cl2 | 02 Methane - Cl2 | -1.00 |
-0.72 |
-0.74 |
-0.74 |
0.02 |
-0.23 |
-0.23 |
1 |
CH4Br2 | 03 Methane - Br2 | -1.27 |
0.50 |
-1.47 |
-1.47 |
-0.53 |
-0.77 |
-0.77 |
1 |
CH4I2 | 04 Methane - I2 | -1.53 |
1.01 |
-1.29 |
-1.29 |
-0.29 |
-0.56 |
-0.56 |
1 |
C2H7F | 05 Fluoromethane - methane | -0.58 |
0.14 |
-0.07 |
-0.07 |
0.48 |
0.06 |
0.06 |
1 |
C2H7Cl | 06 Chloromethane - methane | -0.85 |
-0.40 |
-0.24 |
-0.24 |
0.50 |
-0.05 |
-0.05 |
1 |
C2H5F3 | 07 Trifluoromethane - methane | -0.35 |
-0.17 |
-0.17 |
-0.17 |
0.36 |
-0.27 |
-0.27 |
1 |
C2H5Cl3 | 08 Trichloromethane - methane | -1.08 |
-1.73 |
-0.44 |
-0.44 |
0.54 |
-0.49 |
-0.49 |
1 |
C2H6F2 | 09 Fluoromethane dimer | -1.17 |
0.58 |
0.63 |
0.63 |
1.09 |
0.87 |
0.87 |
1 |
C2H6Cl2 | 10 Chloromethane dimer | -1.12 |
-1.03 |
-0.56 |
-0.56 |
0.14 |
-0.17 |
-0.17 |
1 |
C2H5ClO | 13 Chloromethane - formaldehyde | -1.03 |
-0.33 |
-0.21 |
-0.17 |
0.53 |
0.25 |
0.19 |
1 |
C2H5BrO | 14 Bromomethane - formaldehyde | -1.56 |
0.89 |
-1.25 |
-0.64 |
-0.36 |
0.31 |
-0.66 |
1 |
C2H5IO | 15 Iodomethane - formaldehyde | -2.56 |
4.86 |
-1.01 |
-0.34 |
-0.08 |
0.62 |
-0.37 |
1 |
C2H2ClOF3 | 16 Trifluorochloromethane - formaldehyde | -2.01 |
-0.32 |
-0.59 |
-0.13 |
0.14 |
0.45 |
-0.18 |
1 |
C2H2BrOF3 | 17 Trifluorobromomethane - formaldehyde | -2.77 |
0.75 |
-1.73 |
-0.46 |
-0.94 |
0.59 |
-1.24 |
1 |
C2H2IOF3 | 18 Trifluoroiodomethane - formaldehyde | -4.14 |
7.13 |
-2.39 |
-0.68 |
-1.57 |
0.41 |
-1.86 |
1 |
C9H11ClO | 19 Chlorobenzenezene - acetone | -1.31 |
-0.67 |
-0.38 |
-0.23 |
0.61 |
0.12 |
-0.10 |
1 |
C9H11BrO | 20 Bromobenzenezene - acetone | -2.22 |
0.65 |
-1.70 |
-0.83 |
-0.50 |
0.09 |
-1.24 |
1 |
C9H11IO | 21 Iodobenzenezene - acetone | -3.76 |
6.51 |
-1.41 |
-0.27 |
-0.16 |
0.69 |
-0.91 |
1 |
C9NH14Cl | 22 Chlorobenzenezene - trimethylamine | -2.35 |
-0.90 |
0.48 |
0.54 |
1.69 |
0.65 |
0.59 |
1 |
C9NH14Br | 23 Bromobenzenezene - trimethylamine | -4.00 |
-0.24 |
-7.23 |
-0.47 |
-5.57 |
0.22 |
-6.73 |
1 |
C9NH14I | 24 Iodobenzenezene - trimethylamine | -6.72 |
6.26 |
-1.02 |
-0.04 |
1.06 |
0.66 |
0.00 |
1 |
C7H9SBr | 25 Bromobenzenezene - methanethiol | -2.47 |
0.63 |
1.05 |
1.05 |
2.29 |
1.62 |
1.62 |
1 |
C7H9SI | 26 Iodobenzenezene - methanethiol | -3.80 |
1.65 |
-1.36 |
-0.07 |
-0.12 |
-0.76 |
-0.76 |
1 |
C7H9Br | 27 Bromomethane - benzene | -1.96 |
-0.47 |
-1.33 |
-1.33 |
0.35 |
-1.10 |
-1.10 |
1 |
C7H9I | 28 Iodomethane - benzene | -3.11 |
0.85 |
-1.45 |
-1.45 |
0.59 |
-1.01 |
-1.01 |
1 |
C7H6BrF3 | 29 Trifluorobromomethane - benzene | -3.12 |
-0.08 |
-1.54 |
-1.54 |
0.44 |
-1.02 |
-1.02 |
1 |
C7H6IF3 | 30 Trifluoroiodomethane - benzene | -4.48 |
1.64 |
-1.95 |
-1.95 |
0.36 |
-1.18 |
-1.18 |
1 |
CH3O2F3 | 31 Trifluoromethanol - water | -9.60 |
0.26 |
0.91 |
0.91 |
3.41 |
1.92 |
0.21 |
1 |
CH3Cl3O2 | 32 Trichloromethanol - water | -10.81 |
-0.59 |
1.00 |
1.00 |
3.73 |
2.04 |
0.22 |
1 |
CH5OF | 33 HF - methanol | -9.74 |
7.03 |
5.82 |
5.82 |
6.16 |
5.95 |
5.95 |
1 |
CH5ClO | 34 HCl - methanol | -6.44 |
0.79 |
0.12 |
0.26 |
0.72 |
0.55 |
0.34 |
1 |
CH5BrO | 35 HBr - methanol | -5.60 |
1.18 |
-0.56 |
-0.19 |
0.13 |
0.33 |
-0.30 |
1 |
CH5IO | 36 HI - methanol | -4.11 |
-0.65 |
-1.34 |
-1.25 |
-0.59 |
-0.91 |
-1.08 |
1 |
CNH6F | 37 HF - methylamine | -15.04 |
11.62 |
11.88 |
11.88 |
11.97 |
11.73 |
11.73 |
1 |
CNH6Cl | 38 HCl - methylamine | -12.69 |
1.85 |
3.97 |
4.07 |
4.41 |
4.04 |
3.94 |
1 |
C2H7OF | 39 methanol - fluoromethane | -3.54 |
5.55 |
4.09 |
4.09 |
4.75 |
4.42 |
4.42 |
1 |
C2H7ClO | 40 methanol - chloromethane | -3.66 |
1.21 |
0.78 |
0.83 |
1.70 |
1.36 |
1.28 |
1 |
C59N5H23 | 1 Circumcoronene adenine | -17.99 |
-2.75 |
3.09 |
3.09 |
14.62 |
-0.05 |
-0.05 |
1 |
C63N8H28O2 | 2 Circumcoronene GC base pair | -31.29 |
-17.12 |
-10.79 |
-10.79 |
7.93 |
-15.44 |
-13.43 |
1 |
C48H24 | 3 Coronene dimer | -23.22 |
-5.01 |
7.16 |
7.16 |
22.57 |
1.23 |
1.23 |
1 |
C18N16H20O4 | 4 GCGC base pair stack | -15.48 |
-10.55 |
-2.85 |
-2.85 |
8.94 |
-6.87 |
-7.46 |
1 |
C15N15H15O3 | 5 Guanine trimer | -2.10 |
-4.82 |
-0.46 |
-0.46 |
3.79 |
-2.08 |
-2.47 |
1 |
C36H76 | 6 Octadecane dimer | -12.96 |
-2.01 |
4.11 |
4.11 |
11.78 |
3.00 |
3.00 |
1 |
C33N6H42O6 | 7 Phenylalanine residues trimer | -25.99 |
-2.87 |
0.13 |
0.13 |
8.71 |
1.08 |
0.45 |
1 |
C54N4H34 | 2a TCNA tweezer | -29.90 |
-12.73 |
-3.58 |
-3.58 |
17.04 |
-5.81 |
-5.81 |
2 |
C50N2H34 | 2b DCB tweezer | -20.50 |
-8.50 |
-1.28 |
-1.28 |
13.76 |
-2.87 |
-2.87 |
2 |
C55N5H47O19 | 3a TNF pincer | -24.30 |
-23.18 |
-12.60 |
-12.60 |
15.51 |
-15.38 |
-16.23 |
2 |
C48N5H44ClO15 | 3b NDB pincer | -20.40 |
-16.60 |
-8.74 |
-8.73 |
10.57 |
-12.00 |
-11.73 |
2 |
C120H28 | 4a C60 catcher | -27.50 |
-32.59 |
-5.23 |
-5.23 |
24.26 |
-13.24 |
-13.24 |
2 |
C130H28 | 4b C70 catcher | -28.70 |
-36.62 |
-6.96 |
-6.96 |
24.69 |
-15.40 |
-15.40 |
2 |
C62N8H68O6 | 5a GLH mcyle | -34.80 |
-11.04 |
-8.44 |
-8.44 |
13.07 |
-7.69 |
-5.22 |
2 |
C64N6H66O6 | 5b BQ mcyle | -21.30 |
-15.05 |
-11.68 |
-11.68 |
6.55 |
-10.85 |
-10.43 |
2 |
C40N25H48O12 | 6a BuNH4 CB6 | -77.40 |
-37.90 |
-26.97 |
-26.97 |
0.47 |
-15.92 |
-15.79 |
2 |
C39N25H46O12 | 6b PrNH4 CB6 | -77.00 |
-35.99 |
-24.79 |
-24.79 |
0.56 |
-13.60 |
-13.35 |
2 |
FeC60N30H72O14 | 7a FECP CB7 | -131.50 |
-42.08 |
-15.96 |
-15.96 |
17.63 |
-9.48 |
-9.48 |
2 |
C52N28H58O15 | 7b ADOH CB7 | -22.60 |
-11.40 |
-8.43 |
-8.43 |
16.25 |
-6.23 |
-6.18 |
2 |
H4O2 | Water dimer Structure 1 (Non-planar open Cs) | -5.00 |
0.11 |
-0.38 |
-0.38 |
1.04 |
0.06 |
-1.54 |
3 |
H4O2 | Water dimer Structure 2 (Open Ci) | 0.52 |
0.31 |
0.24 |
0.24 |
0.31 |
0.38 |
0.79 |
3 |
H4O2 | Water dimer Structure 3 (Planar Open Cs) | 0.57 |
0.57 |
0.00 |
0.00 |
0.09 |
0.49 |
1.95 |
3 |
H4O2 | Water dimer Structure 4 (Cyclic Ci) | 0.70 |
0.36 |
0.41 |
0.41 |
-0.41 |
0.11 |
1.82 |
3 |
H4O2 | Water dimer Structure 5 (Cyclic C2) | 0.95 |
0.72 |
0.62 |
0.62 |
-0.18 |
0.41 |
2.13 |
3 |
H4O2 | Water dimer Structure 6 (Cyclic C2h) | 0.99 |
0.73 |
0.36 |
0.36 |
-0.40 |
0.46 |
2.02 |
3 |
H4O2 | Water dimer Structure 7 (Triply Hydrogen Bonded | 1.81 |
-0.29 |
0.25 |
0.25 |
-0.88 |
-0.28 |
1.40 |
3 |
H4O2 | Water dimer Structure 8 (Non-planar Bifurcated | 3.57 |
-0.02 |
0.58 |
0.58 |
-0.90 |
-0.18 |
1.45 |
3 |
H4O2 | Water dimer Structure 9 (Non-planar Bifurcated | 1.79 |
-0.63 |
0.10 |
0.10 |
-1.06 |
-0.65 |
0.94 |
3 |
H4O2 | Water dimer Structure 10 (Planar Bifurcated C2v | 2.71 |
-0.80 |
-0.07 |
-0.07 |
-1.29 |
-0.72 |
0.96 |
3 |
C3NH8O2 | acetate ... methylamine | -11.46 |
-0.34 |
-0.66 |
-0.66 |
2.58 |
-1.00 |
-0.70 |
4 |
C2H5O3 | acetate ... water | -21.06 |
0.26 |
-1.45 |
-1.45 |
2.05 |
-4.07 |
-1.11 |
4 |
C3H7O3 | acetate ... methanol | -19.75 |
2.87 |
0.68 |
0.68 |
6.19 |
0.01 |
2.60 |
4 |
C2N2H11 | methylammonium ... methylamine | -28.56 |
2.78 |
-0.46 |
-0.46 |
6.82 |
3.98 |
2.30 |
4 |
CNH8O | methylammonium ... water | -18.51 |
1.73 |
0.34 |
0.34 |
4.40 |
3.57 |
2.66 |
4 |
C2NH8O | methylammonium ... formaldehyde | -19.10 |
0.45 |
-1.51 |
-1.51 |
2.86 |
0.51 |
0.12 |
4 |
C2NH10O | methylammonium ... methanol | -21.23 |
3.40 |
1.61 |
1.61 |
5.90 |
3.31 |
3.62 |
4 |
C4N3H10 | imidazolium ... methylamine | -25.98 |
1.94 |
3.29 |
3.29 |
6.39 |
3.16 |
2.95 |
4 |
C3N2H7O | imidazolium ... water | -16.48 |
1.81 |
2.38 |
2.38 |
4.31 |
3.25 |
3.05 |
4 |
C4N2H7O | imidazolium ... formaldehyde | -16.41 |
-0.13 |
0.23 |
0.23 |
2.51 |
-0.34 |
0.50 |
4 |
C4N2H9O | imidazolium ... methanol | -18.91 |
3.12 |
3.48 |
3.48 |
5.73 |
2.79 |
4.05 |
4 |
C2N4H11 | guanidinium ... methylamine | -20.20 |
-0.40 |
1.06 |
1.06 |
4.83 |
1.11 |
1.06 |
4 |
CN3H8O | guanidinium ... water | -17.47 |
-0.53 |
0.44 |
0.44 |
3.35 |
1.33 |
0.04 |
4 |
C2N3H8O | guanidinium ... formaldehyde | -18.09 |
-1.63 |
-1.13 |
-1.13 |
1.95 |
-2.04 |
-1.13 |
4 |
C2N3H10O | guanidinium ... methanol | -19.79 |
0.18 |
0.67 |
0.67 |
3.97 |
-1.07 |
0.16 |
4 |
1: P. Jurecka, J. Sponer, J. Cerny, P. Hobza, Phys. Chem. Chem. Phys. Lett. 8, 1985 (2006)
2: T. Risthaus and S. Grimme, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes. JCTC, 9, 1580 (2013)
3: G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, M. Quack, J. Chem. Phys. 116, 690 (2002)
4: Jan Rezác and Pavel Hobza, "Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods" J. Chem. Theory Comput., 2011, 8, 141-151