12 ethyne dimerFrom Dataset: A24 data set: accurate CCSD(T)/CBS interaction energies with further correctionsDataset reference: Řezáč J., Hobza P., J. Chem. Theory Comput. 2013, 9, 2151−2155 Optimization level: CCSD(T)/CBS (MP2/CBS from aug-cc-pVTZ to aug-cc-pVQZ extrapolation, CCSD(T) correction calculated in aug-cc-pVDZ) Tags: mixed Structure:
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C 0.000000000 0.603564000 -2.181734380 H 0.000000000 1.668475810 -2.184296100 C 0.000000000 -0.603564000 -2.181734380 H 0.000000000 -1.668475810 -2.184296100 C -0.000000000 0.000000000 1.578295130 H -0.000000000 0.000000000 0.511361930 C -0.000000000 0.000000000 2.785765430 H -0.000000000 0.000000000 3.850178590 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.524 | |
| core correlation/CBS ( ) | yes | -0.005 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.003 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.005 |