59 Ethyne ... Water (CH-O) (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: 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 4.518242573 -0.232097893 -0.183058175 H 5.088598988 -0.821867274 0.313968751 H 5.090238415 0.118890129 -0.868430329 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.46 |