45 Ethyne ... Pentane (1.05)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 1.05) 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 -2.530394493 -0.350545294 4.383134823 H -2.538761122 -1.012498829 3.516724234 H -2.582312823 -0.976814509 5.273725597 H -3.432809115 0.258358764 4.350373198 C -1.269862367 0.504055424 4.394204093 H -1.286514034 1.177054647 5.254613213 H -1.244595379 1.138271433 3.505407984 C 0.000056253 -0.334275578 4.434659427 H 0.000058985 -0.952065225 5.337720825 H 0.000123347 -1.022574734 3.585418238 C 1.269954811 0.504100493 4.394290968 H 1.286582636 1.177067607 5.254712272 H 1.244809893 1.138272810 3.505489775 C 2.530477304 -0.350536087 4.383344554 H 2.538857070 -1.012518841 3.516965478 H 3.432856074 0.258395254 4.350618191 H 2.582294534 -0.976750824 5.273978099 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.68 |