24 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 (Non-equilibrium geometry built from CCSD(T)/CBS optimized monomers) Tags: stack, nonequilibrium Structure:
8
H -0.000000000 -1.667865000 -1.750000000 H 0.000000000 1.667865000 -1.750000000 C -0.000000000 -0.603397000 -1.750000000 C 0.000000000 0.603397000 -1.750000000 H -0.000000000 -1.667865000 1.750000000 H 0.000000000 1.667865000 1.750000000 C -0.000000000 -0.603397000 1.750000000 C 0.000000000 0.603397000 1.750000000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 1.115 | |
| core correlation/CBS ( ) | yes | -0.011 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.031 |