36 Neopentane ... Neopentane (0.95)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 0.95) 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 -0.359038984 0.066360114 5.856740129 C 1.063773469 -0.402605886 5.563340588 H 1.248212671 -0.441935037 4.488820122 H 1.795207618 0.275066942 6.006076163 H 1.236037136 -1.399611928 5.971461160 C -0.565435794 1.462921640 5.275909654 H -1.577398889 1.819907087 5.472757180 H 0.135482804 2.173993113 5.715631422 H -0.412326578 1.463118255 4.195767299 C -0.579333475 0.106536328 7.366593757 H -1.590549630 0.440813314 7.602666945 H 0.123178980 0.791485360 7.843431977 H -0.438770382 -0.881984011 7.806045495 C -1.355501702 -0.901417546 5.223593733 H -1.226575693 -1.908392927 5.623172705 H -2.381390799 -0.587644690 5.421981586 H -1.220797336 -0.948391940 4.142017071 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.74 |