42 Uracil ... Cyclopentane (1.10)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 1.1) 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 1.066875246 -0.869042024 4.728169752 H 1.520727755 -0.961098263 3.740187198 H 1.611377746 -1.533022291 5.397367424 C 1.121188717 0.596909978 5.161105734 H 2.079478708 1.069808912 4.950381445 H 0.933073431 0.678547520 6.234328866 C -0.046162866 1.209724455 4.390334533 H 0.228141410 1.298506058 3.336862911 H -0.330577290 2.200865580 4.741968547 C -1.163107358 0.172152546 4.561362847 H -1.888646637 0.195766400 3.749990935 H -1.707192988 0.376849702 5.483611463 C -0.440071013 -1.194395285 4.665019734 H -0.682735559 -1.838551410 3.821660060 H -0.755177240 -1.721797699 5.564106154 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.54 |