41 Uracil ... Pentane (1.25)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 1.25) 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 1.213969514 2.366447621 4.920273728 H 0.783120900 2.677496316 3.967491161 H 0.579735603 2.771880742 5.708521379 H 2.196849540 2.826895033 5.013395214 C 1.286985978 0.847576671 5.009792069 H 1.717369622 0.558013815 5.971083024 H 1.961575570 0.456416120 4.244673904 C -0.077799212 0.189410019 4.854975310 H -0.749043472 0.558285829 5.636594551 H -0.525270081 0.499675036 3.905075084 C -0.021510274 -1.331276532 4.914610806 H 0.402095222 -1.633706947 5.875246993 H 0.670011469 -1.693155471 4.150108378 C -1.390793196 -1.973149742 4.730837155 H -1.829172191 -1.699692059 3.770651646 H -1.333854403 -3.059918129 4.774894343 H -2.078755974 -1.644803759 5.510070202 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.44 |