36 Neopentane ... Neopentane (1.25)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 1.25) 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 -0.489500240 0.090458505 6.752199206 C 0.933312213 -0.378507495 6.458799665 H 1.117751415 -0.417836646 5.384279199 H 1.664746362 0.299165333 6.901535240 H 1.105575880 -1.375513537 6.866920237 C -0.695897050 1.487020031 6.171368731 H -1.707860145 1.844005478 6.368216257 H 0.005021548 2.198091504 6.611090499 H -0.542787834 1.487216646 5.091226376 C -0.709794731 0.130634719 8.262052834 H -1.721010886 0.464911705 8.498126022 H -0.007282276 0.815583751 8.738891054 H -0.569231638 -0.857885620 8.701504572 C -1.485962958 -0.877319155 6.119052810 H -1.357036949 -1.884294536 6.518631782 H -2.511852055 -0.563546299 6.317440663 H -1.351258592 -0.924293549 5.037476148 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.05 |