36 Neopentane ... Neopentane (1.10)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 1.1) 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 -0.425968988 0.078723213 6.316133835 C 0.996843465 -0.390242787 6.022734294 H 1.181282667 -0.429571938 4.948213828 H 1.728277614 0.287430041 6.465469869 H 1.169107132 -1.387248829 6.430854866 C -0.632365798 1.475284739 5.735303360 H -1.644328893 1.832270186 5.932150886 H 0.068552800 2.186356212 6.175025128 H -0.479256582 1.475481354 4.655161005 C -0.646263479 0.118899427 7.825987463 H -1.657479634 0.453176413 8.062060651 H 0.056248976 0.803848459 8.302825683 H -0.505700386 -0.869620912 8.265439201 C -1.422431706 -0.889054447 5.682987439 H -1.293505697 -1.896029828 6.082566411 H -2.448320803 -0.575281591 5.881375292 H -1.287727340 -0.936028841 4.601410777 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.54 |