45 Ethyne ... Pentane (0.90)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 0.9) 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 -2.530422719 -0.341283422 3.889592582 H -2.538789348 -1.003236957 3.023181993 H -2.582341049 -0.967552637 4.780183356 H -3.432837341 0.267620636 3.856830957 C -1.269890593 0.513317296 3.900661852 H -1.286542260 1.186316519 4.761070972 H -1.244623605 1.147533305 3.011865743 C 0.000028027 -0.325013706 3.941117186 H 0.000030759 -0.942803353 4.844178584 H 0.000095121 -1.013312862 3.091875997 C 1.269926585 0.513362365 3.900748727 H 1.286554410 1.186329479 4.761170031 H 1.244781667 1.147534682 3.011947534 C 2.530449078 -0.341274215 3.889802313 H 2.538828844 -1.003256969 3.023423237 H 3.432827848 0.267657126 3.857075950 H 2.582266308 -0.967488952 4.780435858 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.13 |