45 Ethyne ... Pentane (1.50)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 1.5) 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 -2.530313174 -0.377228162 5.804998862 H -2.538679803 -1.039181697 4.938588273 H -2.582231504 -1.003497377 6.695589636 H -3.432727796 0.231675896 5.772237237 C -1.269781048 0.477372556 5.816068132 H -1.286432715 1.150371779 6.676477252 H -1.244514060 1.111588565 4.927272023 C 0.000137572 -0.360958446 5.856523466 H 0.000140304 -0.978748093 6.759584864 H 0.000204666 -1.049257602 5.007282277 C 1.270036130 0.477417625 5.816155007 H 1.286663955 1.150384739 6.676576311 H 1.244891212 1.111589942 4.927353814 C 2.530558623 -0.377218955 5.805208593 H 2.538938389 -1.039201709 4.938829517 H 3.432937393 0.231712386 5.772482230 H 2.582375853 -1.003433692 6.695842138 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.42 |