36 Neopentane ... 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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C 0.382522206 -0.070606972 0.766895817 C -1.040639472 0.396811255 1.060935933 H -1.771574596 -0.281500248 0.618330233 H -1.224717770 0.435735085 2.135518899 H -1.214066031 1.393724437 0.653090647 C 0.590847472 -1.466818137 1.347977909 H 1.602913797 -1.822949997 1.150102854 H 0.438968582 -1.466745983 2.428286685 H -0.109919056 -2.178684250 0.909313901 C 1.378269048 0.898435362 1.399149440 H 2.404393972 0.585440740 1.200733652 H 1.243780924 0.945974298 2.480709914 H 1.248373180 1.905022619 0.998950707 C 0.601960941 -0.111034194 -0.743096590 H 0.459211824 0.877039098 -1.182898192 H 1.613693987 -0.443459451 -0.979672098 H -0.099530783 -0.797549823 -1.219220690 C -0.591244270 0.109252340 7.450549185 C 0.831568183 -0.359713660 7.157149644 H 1.016007385 -0.399042811 6.082629178 H 1.563002332 0.317959168 7.599885219 H 1.003831850 -1.356719702 7.565270216 C -0.797641080 1.505813866 6.869718710 H -1.809604175 1.862799313 7.066566236 H -0.096722482 2.216885339 7.309440478 H -0.644531864 1.506010481 5.789576355 C -0.811538761 0.149428554 8.960402813 H -1.822754916 0.483705540 9.196476001 H -0.109026306 0.834377586 9.437241033 H -0.670975668 -0.839091785 9.399854551 C -1.587706988 -0.858525320 6.817402789 H -1.458780979 -1.865500701 7.216981761 H -2.613596085 -0.544752464 7.015790642 H -1.453002622 -0.905499714 5.735826127 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.5 |