59 Ethyne ... Water (CH-O) (0.95)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 0.95) Tags: mixed Structure:
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C -1.006867219 -0.030568213 -0.024772854 H 0.059003329 -0.060939737 -0.049365618 C -2.218743796 0.003173470 0.002599196 H -3.279277302 0.033524906 0.027200480 O 2.177194408 -0.142241874 -0.112871155 H 2.747550823 -0.732011255 0.384155771 H 2.749190250 0.208746148 -0.798243309 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.8 |