42 Uracil ... Cyclopentane (0.90)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 0.9) 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 1.048094381 -0.858808646 4.118748649 H 1.501946890 -0.950864885 3.130766095 H 1.592596881 -1.522788913 4.787946321 C 1.102407852 0.607143356 4.551684631 H 2.060697843 1.080042290 4.340960342 H 0.914292566 0.688780898 5.624907763 C -0.064943731 1.219957833 3.780913430 H 0.209360545 1.308739436 2.727441808 H -0.349358155 2.211098958 4.132547444 C -1.181888223 0.182385924 3.951941744 H -1.907427502 0.205999778 3.140569832 H -1.725973853 0.387083080 4.874190360 C -0.458851878 -1.184161907 4.055598631 H -0.701516424 -1.828318032 3.212238957 H -0.773958105 -1.711564321 4.954685051 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.05 |