42 Uracil ... Cyclopentane (1.50)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 1.5) 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 1.102663513 -0.888542450 5.889464805 H 1.556516022 -0.980598689 4.901482251 H 1.647166013 -1.552522717 6.558662477 C 1.156976984 0.577409552 6.322400787 H 2.115266975 1.050308486 6.111676498 H 0.968861698 0.659047094 7.395623919 C -0.010374599 1.190224029 5.551629586 H 0.263929677 1.279005632 4.498157964 H -0.294789023 2.181365154 5.903263600 C -1.127319091 0.152652120 5.722657900 H -1.852858370 0.176265974 4.911285988 H -1.671404721 0.357349276 6.644906516 C -0.404282746 -1.213895711 5.826314787 H -0.646947292 -1.858051836 4.982955113 H -0.719388973 -1.741298125 6.725401207 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.02 |