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20 Ar ... methane

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:

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

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Energies:

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