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18 methane ... ethane

From Dataset: A24 data set: accurate CCSD(T)/CBS interaction energies with further corrections

Dataset 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:

13

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

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Energies:

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