43 Uracil ... Neopentane (1.05)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 1.05) 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 -0.690481105 -0.033674131 4.918892497 C -2.007227290 0.707614669 5.133765401 H -2.714298693 0.089408485 5.688627742 H -1.847727730 1.627799217 5.697950418 H -2.464937065 0.969111689 4.178611746 C -0.075044490 -0.387112053 6.270169939 H 0.868117683 -0.919485363 6.139388108 H 0.121976462 0.512629687 6.854972082 H -0.746338511 -1.024849060 6.846906687 C 0.274643167 0.859803691 4.143103404 H 1.223213648 0.347208984 3.972749408 H 0.479933366 1.777940140 4.696529777 H -0.147752221 1.138290300 3.175638965 C -0.951798299 -1.313708524 4.128527603 H -1.415536700 -1.091874820 3.165902965 H -0.019221999 -1.852107444 3.948890923 H -1.622306107 -1.975522487 4.678712525 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.49 |