36 Neopentane ... Neopentane (1.00)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 1.0) Tags: dispersion Structure:
34
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 -0.381848707 0.070573454 6.013301351 C 1.040963746 -0.398392546 5.719901810 H 1.225402948 -0.437721697 4.645381344 H 1.772397895 0.279280282 6.162637385 H 1.213227413 -1.395398588 6.128022382 C -0.588245517 1.467134980 5.432470876 H -1.600208612 1.824120427 5.629318402 H 0.112673081 2.178206453 5.872192644 H -0.435136301 1.467331595 4.352328521 C -0.602143198 0.110749668 7.523154979 H -1.613359353 0.445026654 7.759228167 H 0.100369257 0.795698700 7.999993199 H -0.461580105 -0.877770671 7.962606717 C -1.378311425 -0.897204206 5.380154955 H -1.249385416 -1.904179587 5.779733927 H -2.404200522 -0.583431350 5.578542808 H -1.243607059 -0.944178600 4.298578293 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.77 |