41 Uracil ... Pentane (0.90)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 0.9) 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 1.119433916 2.354179255 3.795604084 H 0.688585302 2.665227950 2.842821517 H 0.485200005 2.759612376 4.583851735 H 2.102313942 2.814626667 3.888725570 C 1.192450380 0.835308305 3.885122425 H 1.622834024 0.545745449 4.846413380 H 1.867039972 0.444147754 3.120004260 C -0.172334810 0.177141653 3.730305666 H -0.843579070 0.546017463 4.511924907 H -0.619805679 0.487406670 2.780405440 C -0.116045872 -1.343544898 3.789941162 H 0.307559624 -1.645975313 4.750577349 H 0.575475871 -1.705423837 3.025438734 C -1.485328794 -1.985418108 3.606167511 H -1.923707789 -1.711960425 2.645982002 H -1.428390001 -3.072186495 3.650224699 H -2.173291572 -1.657072125 4.385400558 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.83 |