18 methane ... ethaneFrom 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:
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C -0.000000000 0.000000000 -2.858104710 C 0.000000000 -0.000000000 0.761434050 H 0.393047200 -0.947122290 -2.493697390 H 0.623708370 0.813950000 -2.493697390 H -1.016755560 0.133172290 -2.493697390 H 0.000000000 -0.000000000 -3.946342140 C -0.000000000 -0.000000000 2.288217150 H -0.617111930 -0.808243970 0.365715270 H -0.391403850 0.938556590 0.365715270 H 1.008515770 -0.130312620 0.365715270 H -1.008917030 0.130312950 2.682582960 H 0.391604180 -0.938904250 2.682582960 H 0.617312840 0.808591300 2.682582960 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.607 | |
core correlation/CBS ( ) | yes | 0 | |
relativity/aug-cc-pVQZ-DK | yes | -0.001 | |
CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.007 |