45 Ethyne ... Pentane (1.25)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 1.25) Tags: dispersion Structure:
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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 -2.530357926 -0.362543800 5.022505517 H -2.538724555 -1.024497335 4.156094928 H -2.582276256 -0.988813015 5.913096291 H -3.432772548 0.246360258 4.989743892 C -1.269825800 0.492056918 5.033574787 H -1.286477467 1.165056141 5.893983907 H -1.244558812 1.126272927 4.144778678 C 0.000092820 -0.346274084 5.074030121 H 0.000095552 -0.964063731 5.977091519 H 0.000159914 -1.034573240 4.224788932 C 1.269991378 0.492101987 5.033661662 H 1.286619203 1.165069101 5.894082966 H 1.244846460 1.126274304 4.144860469 C 2.530513871 -0.362534593 5.022715248 H 2.538893637 -1.024517347 4.156336172 H 3.432892641 0.246396748 4.989988885 H 2.582331101 -0.988749330 5.913348793 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.98 |