60 Ethyne ... AcOH (OH-pi) (1.00)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 1.0) 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 2.861524045 -0.653464749 0.474780402 O 2.607344987 0.302637498 -0.224057346 O 1.913619426 -1.427804976 1.042467007 H 1.052620038 -1.060505989 0.774695865 C 4.237159198 -1.134914579 0.824931310 H 4.975545011 -0.497364491 0.354080986 H 4.363369714 -1.123059853 1.904966634 H 4.359436341 -2.162759125 0.491696980 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.86 |