42 Uracil ... Cyclopentane (1.00)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 1.0) Tags: dispersion Structure:
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N 0.195729592 -0.844689252 0.823846417 H 0.450397533 -1.796752940 1.049767944 C -1.179049195 -0.573684403 0.759483486 O -1.993646244 -1.456265265 0.966900658 C -1.476714706 0.811155669 0.437559516 H -2.506355919 1.115650590 0.363894693 C -0.468112800 1.682962449 0.234890836 H -0.638435222 2.721642964 -0.006164102 N 0.845628536 1.305991135 0.326830511 H 1.589692556 1.968879240 0.185959794 C 1.254261474 0.019461869 0.636243974 O 2.422304381 -0.301716391 0.731879480 C 1.057600997 -0.863988642 4.427229255 H 1.511453506 -0.956044881 3.439246701 H 1.602103497 -1.527968909 5.096426927 C 1.111914468 0.601963360 4.860165237 H 2.070204459 1.074862294 4.649440948 H 0.923799182 0.683600902 5.933388369 C -0.055437115 1.214777837 4.089394036 H 0.218867161 1.303559440 3.035922414 H -0.339851539 2.205918962 4.441028050 C -1.172381607 0.177205928 4.260422350 H -1.897920886 0.200819782 3.449050438 H -1.716467237 0.381903084 5.182670966 C -0.449345262 -1.189341903 4.364079237 H -0.692009808 -1.833498028 3.520719563 H -0.764451489 -1.716744317 5.263165657 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.13 |