42 Uracil ... Cyclopentane (2.00)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 2.0) 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 1.146157286 -0.912241477 7.300796126 H 1.600009795 -1.004297716 6.312813572 H 1.690659786 -1.576221744 7.969993798 C 1.200470757 0.553710525 7.733732108 H 2.158760748 1.026609459 7.523007819 H 1.012355471 0.635348067 8.806955240 C 0.033119174 1.166525002 6.962960907 H 0.307423450 1.255306605 5.909489285 H -0.251295250 2.157666127 7.314594921 C -1.083825318 0.128953093 7.133989221 H -1.809364597 0.152566947 6.322617309 H -1.627910948 0.333650249 8.056237837 C -0.360788973 -1.237594738 7.237646108 H -0.603453519 -1.881750863 6.394286434 H -0.675895200 -1.764997152 8.136732528 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.25 |