45 Ethyne ... Pentane (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:
21
C -0.606189355 0.055874063 0.589004905 H -1.668036669 0.055776239 0.589011619 C 0.605848727 0.055540867 0.589266243 H 1.667678172 0.054863283 0.589727942 C -2.530413205 -0.344405293 4.055949401 H -2.538779834 -1.006358828 3.189538812 H -2.582331535 -0.970674508 4.946540175 H -3.432827827 0.264498765 4.023187776 C -1.269881079 0.510195425 4.067018671 H -1.286532746 1.183194648 4.927427791 H -1.244614091 1.144411434 3.178222562 C 0.000037541 -0.328135577 4.107474005 H 0.000040273 -0.945925224 5.010535403 H 0.000104635 -1.016434733 3.258232816 C 1.269936099 0.510240494 4.067105546 H 1.286563924 1.183207608 4.927526850 H 1.244791181 1.144412811 3.178304353 C 2.530458592 -0.344396086 4.056159132 H 2.538838358 -1.006378840 3.189780056 H 3.432837362 0.264535255 4.023432769 H 2.582275822 -0.970610823 4.946792677 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.63 |