20 Ar ... methaneFrom 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: dispersion Structure:
6
C -0.000000000 0.000000000 -2.624584280 H 0.512867620 0.888312780 -2.261101950 H 0.512867620 -0.888312780 -2.261101950 H -0.000000000 0.000000000 -3.712739280 H -1.025735250 0.000000000 -2.261101950 Ar -0.000000000 0.000000000 1.053951720 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.405 | |
| core correlation/CBS ( ) | yes | -0.002 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.002 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | 0 |