60 Ethyne ... AcOH (OH-pi)From Dataset: S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular StructureDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) 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 2.834449599 -0.641431374 0.465936030 O 2.580270541 0.314670873 -0.232901718 O 1.886544980 -1.415771601 1.033622635 H 1.025545592 -1.048472614 0.765851493 C 4.210084752 -1.122881204 0.816086938 H 4.948470565 -0.485331116 0.345236614 H 4.336295268 -1.111026478 1.896122262 H 4.332361895 -2.150725750 0.482852608 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS(aDZ) | yes | -4.868 | |
| CCSD(T)/CBS(haTZ) | yes | -4.933 | |
| CCSD(T)/CBS(haD->TZ) | yes | -4.966 | |
| MP2/cc-pVTZ | yes | -4.206 | |
| MP2/aug-cc-pVDZ | yes | -3.999 | |
| MP2/CBS | yes | -5.029 | |
| MP2C/CBS | yes | -4.914 | |
| SCS-MP2/CBS | yes | -4.264 | |
| SCS-MI-MP2/CBS | yes | -4.858 | |
| DW-MP2/CBS | yes | -5.019 | |
| MP3/CBS | yes | -4.862 | |
| MP2.5/CBS | yes | -4.945 | |
| CCSD/CBS | yes | -4.515 | |
| SCS-CCSD/CBS | yes | -4.61 | |
| SCS-MI-CCSD/CBS | yes | -4.849 |