59 Ethyne ... Water (CH-O) (1.25)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 1.25) 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 2.846065312 -0.167915022 -0.132924589 H 3.416421727 -0.757684403 0.364102337 H 3.418061154 0.183073000 -0.818296743 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.98 |