44 Ethene ... 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 0.666400380 0.183810777 0.419736827 H 1.228881823 -0.329883014 1.186259711 H 1.228035558 0.697208130 -0.347609893 C -0.665973577 0.182973428 0.419611910 H -1.227921712 -0.331498899 1.186103344 H -1.228184271 0.695645746 -0.347748081 C -2.532970996 -0.576919940 6.964348382 H -2.562464439 -1.189940723 6.063158503 H -2.569104945 -1.251140559 7.819965396 H -3.434142353 0.034096488 6.981594327 C -1.271534510 0.275755476 7.000166319 H -1.271940375 0.895849047 7.899560263 H -1.263146163 0.962663792 6.151105907 C -0.000260249 -0.561802095 6.973223112 H -0.000414304 -1.248474802 7.825055126 H -0.000119182 -1.189379932 6.076580620 C 1.270960158 0.275784334 7.000627649 H 1.271233160 0.895595085 7.900113059 H 1.262765333 0.962858984 6.151720022 C 2.532411538 -0.576940178 6.964803465 H 2.562035009 -1.189796677 6.063494287 H 3.433589648 0.033995990 6.982381504 H 2.568329899 -1.251396259 7.820309176 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.12 |