60 Ethyne ... AcOH (OH-pi) (1.05)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 1.05) Tags: mixed Structure:
12
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 2.965950913 -0.699877801 0.508893383 O 2.711771855 0.256224446 -0.189944365 O 2.018046294 -1.474218028 1.076579988 H 1.157046906 -1.106919041 0.808808846 C 4.341586066 -1.181327631 0.859044291 H 5.079971879 -0.543777543 0.388193967 H 4.467796582 -1.169472905 1.939079615 H 4.463863209 -2.209172177 0.525809961 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.69 |