45 Ethyne ... Pentane (2.00)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 2.0) 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 -2.530225247 -0.406079767 7.342429508 H -2.538591876 -1.068033302 6.476018919 H -2.582143577 -1.032348982 8.233020282 H -3.432639869 0.202824291 7.309667883 C -1.269693121 0.448520951 7.353498778 H -1.286344788 1.121520174 8.213907898 H -1.244426133 1.082736960 6.464702669 C 0.000225499 -0.389810051 7.393954112 H 0.000228231 -1.007599698 8.297015510 H 0.000292593 -1.078109207 6.544712923 C 1.270124057 0.448566020 7.353585653 H 1.286751882 1.121533134 8.214006957 H 1.244979139 1.082738337 6.464784460 C 2.530646550 -0.406070560 7.342639239 H 2.539026316 -1.068053314 6.476260163 H 3.433025320 0.202860781 7.309912876 H 2.582463780 -1.032285297 8.233272784 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.1 |