45 Ethyne ... Pentane (1.10)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 1.1) 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 -2.530385261 -0.353574531 4.544555409 H -2.538751890 -1.015528066 3.678144820 H -2.582303591 -0.979843746 5.435146183 H -3.432799883 0.255329527 4.511793784 C -1.269853135 0.501026187 4.555624679 H -1.286504802 1.174025410 5.416033799 H -1.244586147 1.135242196 3.666828570 C 0.000065485 -0.337304815 4.596080013 H 0.000068217 -0.955094462 5.499141411 H 0.000132579 -1.025603971 3.746838824 C 1.269964043 0.501071256 4.555711554 H 1.286591868 1.174038370 5.416132858 H 1.244819125 1.135243573 3.666910361 C 2.530486536 -0.353565324 4.544765140 H 2.538866302 -1.015548078 3.678386064 H 3.432865306 0.255366017 4.512038777 H 2.582303766 -0.979780061 5.435398685 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.52 |