36 Neopentane ... Neopentane (2.00)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 2.0) 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 -0.787129620 0.145435663 8.795065709 C 0.635682833 -0.323530337 8.501666168 H 0.820122035 -0.362859488 7.427145702 H 1.367116982 0.354142491 8.944401743 H 0.807946500 -1.320536379 8.909786740 C -0.993526430 1.541997189 8.214235234 H -2.005489525 1.898982636 8.411082760 H -0.292607832 2.253068662 8.653957002 H -0.840417214 1.542193804 7.134092879 C -1.007424111 0.185611877 10.304919337 H -2.018640266 0.519888863 10.540992525 H -0.304911656 0.870560909 10.781757557 H -0.866861018 -0.802908462 10.744371075 C -1.783592338 -0.822341997 8.161919313 H -1.654666329 -1.829317378 8.561498285 H -2.809481435 -0.508569141 8.360307166 H -1.648887972 -0.869316391 7.080342651 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.14 |