41 Uracil ... Pentane (1.10)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1) Tags: dispersion Structure:
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N -0.208904778 -0.964582623 0.534761041 H -0.224150986 -1.973109396 0.605083859 C -1.446342078 -0.344581120 0.306658576 O -2.461236755 -1.010791610 0.197891960 C -1.357782195 1.103185589 0.228143785 H -2.256572142 1.667730712 0.049847314 C -0.163003197 1.709892571 0.381126322 H -0.046290462 2.782445909 0.333349682 N 0.985452099 1.000824122 0.611206364 H 1.867559779 1.466927772 0.744784302 C 1.027020915 -0.379170109 0.712647232 O 2.049196699 -0.997395477 0.937259786 C 1.170994755 2.360870567 4.409012272 H 0.740146141 2.671919262 3.456229705 H 0.536760844 2.766303688 5.197259923 H 2.153874781 2.821317979 4.502133758 C 1.244011219 0.841999617 4.498530613 H 1.674394863 0.552436761 5.459821568 H 1.918600811 0.450839066 3.733412448 C -0.120773971 0.183832965 4.343713854 H -0.792018231 0.552708775 5.125333095 H -0.568244840 0.494097982 3.393813628 C -0.064485033 -1.336853586 4.403349350 H 0.359120463 -1.639284001 5.363985537 H 0.627036710 -1.698732525 3.638846922 C -1.433767955 -1.978726796 4.219575699 H -1.872146950 -1.705269113 3.259390190 H -1.376829162 -3.065495183 4.263632887 H -2.121730733 -1.650380813 4.998808746 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.08 |