43 Uracil ... Neopentane (1.50)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 1.5) 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 -1.139026502 -0.060247207 6.174970064 C -2.455772687 0.681041593 6.389842968 H -3.162844090 0.062835409 6.944705309 H -2.296273127 1.601226141 6.954027985 H -2.913482462 0.942538613 5.434689313 C -0.523589887 -0.413685129 7.526247506 H 0.419572286 -0.946058439 7.395465675 H -0.326568935 0.486056611 8.111049649 H -1.194883908 -1.051422136 8.102984254 C -0.173902230 0.833230615 5.399180971 H 0.774668251 0.320635908 5.228826975 H 0.031387969 1.751367064 5.952607344 H -0.596297618 1.111717224 4.431716532 C -1.400343696 -1.340281600 5.384605170 H -1.864082097 -1.118447896 4.421980532 H -0.467767396 -1.878680520 5.204968490 H -2.070851504 -2.002095563 5.934790092 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.92 |