36 Neopentane ... 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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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 -0.404137909 0.074690645 6.166289827 C 1.018674544 -0.394275355 5.872890286 H 1.203113746 -0.433604506 4.798369820 H 1.750108693 0.283397473 6.315625861 H 1.190938211 -1.391281397 6.281010858 C -0.610534719 1.471252171 5.585459352 H -1.622497814 1.828237618 5.782306878 H 0.090383879 2.182323644 6.025181120 H -0.457425503 1.471448786 4.505316997 C -0.624432400 0.114866859 7.676143455 H -1.635648555 0.449143845 7.912216643 H 0.078080055 0.799815891 8.152981675 H -0.483869307 -0.873653480 8.115595193 C -1.400600627 -0.893087015 5.533143431 H -1.271674618 -1.900062396 5.932722403 H -2.426489724 -0.579314159 5.731531284 H -1.265896261 -0.940061409 4.451566769 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.68 |