60 Ethyne ... AcOH (OH-pi) (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 -0.610562566 0.227503096 -0.170602070 H 0.107385058 0.861436027 -0.634209239 C -1.386275728 -0.525325504 0.379973527 H -2.080703238 -1.174067393 0.854379369 C 3.380509023 -0.884130259 0.644316508 O 3.126329965 0.071971988 -0.054521240 O 2.432604404 -1.658470486 1.212003113 H 1.571605016 -1.291171499 0.944231971 C 4.756144176 -1.365580089 0.994467416 H 5.494529989 -0.728030001 0.523617092 H 4.882354692 -1.353725363 2.074502740 H 4.878421319 -2.393424635 0.661233086 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.26 |