36 Neopentane ... Neopentane (0.90)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 0.9) 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 -0.335519256 0.062015624 5.695305584 C 1.087293197 -0.406950376 5.401906043 H 1.271732399 -0.446279527 4.327385577 H 1.818727346 0.270722452 5.844641618 H 1.259556864 -1.403956418 5.810026615 C -0.541916066 1.458577150 5.114475109 H -1.553879161 1.815562597 5.311322635 H 0.159002532 2.169648623 5.554196877 H -0.388806850 1.458773765 4.034332754 C -0.555813747 0.102191838 7.205159212 H -1.567029902 0.436468824 7.441232400 H 0.146698708 0.787140870 7.681997432 H -0.415250654 -0.886328501 7.644610950 C -1.331981974 -0.905762036 5.062159188 H -1.203055965 -1.912737417 5.461738160 H -2.357871071 -0.591989180 5.260547041 H -1.197277608 -0.952736430 3.980582526 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.45 |