45 Ethyne ... Pentane (1.00)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 1.0) 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 -2.530403808 -0.347488625 4.220252516 H -2.538770437 -1.009442160 3.353841927 H -2.582322138 -0.973757840 5.110843290 H -3.432818430 0.261415433 4.187490891 C -1.269871682 0.507112093 4.231321786 H -1.286523349 1.180111316 5.091730906 H -1.244604694 1.141328102 3.342525677 C 0.000046938 -0.331218909 4.271777120 H 0.000049670 -0.949008556 5.174838518 H 0.000114032 -1.019518065 3.422535931 C 1.269945496 0.507157162 4.231408661 H 1.286573321 1.180124276 5.091829965 H 1.244800578 1.141329479 3.342607468 C 2.530467989 -0.347479418 4.220462247 H 2.538847755 -1.009462172 3.354083171 H 3.432846759 0.261451923 4.187735884 H 2.582285219 -0.973694155 5.111095792 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.75 |