43 Uracil ... Neopentane (0.95)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 0.95) Tags: dispersion Structure:
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N 0.626081282 -0.850912653 0.805915691 H 0.409189894 -1.811500558 1.034401423 C -0.432456194 -0.087335807 0.294663759 O -1.530771620 -0.588403128 0.123592574 C -0.066874618 1.291275215 0.019637388 H -0.809743523 1.951810391 -0.392839648 C 1.183542077 1.717935008 0.290533211 H 1.501850224 2.733870641 0.109832837 N 2.134129793 0.886601604 0.819081770 H 3.055335935 1.223901374 1.043427784 C 1.902783188 -0.443178440 1.128311754 O 2.743806306 -1.163923537 1.628587299 C -0.586073538 -0.027488737 4.626516290 C -1.902819723 0.713800063 4.841389194 H -2.609891126 0.095593879 5.396251535 H -1.743320163 1.633984611 5.405574211 H -2.360529498 0.975297083 3.886235539 C 0.029363077 -0.380926659 5.977793732 H 0.972525250 -0.913299969 5.847011901 H 0.226384029 0.518815081 6.562595875 H -0.641930944 -1.018663666 6.554530480 C 0.379050734 0.865989085 3.850727197 H 1.327621215 0.353394378 3.680373201 H 0.584340933 1.784125534 4.404153570 H -0.043344654 1.144475694 2.883262758 C -0.847390732 -1.307523130 3.836151396 H -1.311129133 -1.085689426 2.873526758 H 0.085185568 -1.845922050 3.656514716 H -1.517898540 -1.969337093 4.386336318 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.6 |