42 Uracil ... Cyclopentane (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 0.195729592 -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 1.080482680 -0.876456487 5.169717975 H 1.534335189 -0.968512726 4.181735421 H 1.624985180 -1.540436754 5.838915647 C 1.134796151 0.589495515 5.602653957 H 2.093086142 1.062394449 5.391929668 H 0.946680865 0.671133057 6.675877089 C -0.032555432 1.202309992 4.831882756 H 0.241748844 1.291091595 3.778411134 H -0.316969856 2.193451117 5.183516770 C -1.149499924 0.164738083 5.002911070 H -1.875039203 0.188351937 4.191539158 H -1.693585554 0.369435239 5.925159686 C -0.426463579 -1.201809748 5.106567957 H -0.669128125 -1.845965873 4.263208283 H -0.741569806 -1.729212162 6.005654377 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.29 |