17 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 -0.063744210 2.420540900 C 0.000000000 0.781335720 -1.135439120 H 0.000000000 1.021693960 2.342380380 H 0.888283070 -0.461319110 1.933071940 H -0.888283070 -0.461319110 1.933071940 H 0.000000000 -0.353636060 3.469451950 H 0.000000000 1.374653490 -2.051144420 H -0.880430020 1.063105540 -0.555809180 C 0.000000000 -0.713328900 -1.447236860 H 0.880430020 1.063105540 -0.555809180 H 0.000000000 -1.306418120 -0.531406930 H -0.881003430 -0.995330720 -2.025871540 H 0.881003430 -0.995330720 -2.025871540 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.827 | |
| core correlation/CBS ( ) | yes | 0 | |
| relativity/aug-cc-pVQZ-DK | yes | -0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.009 |