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08 water ... 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: induction


Structure:

8

C    0.000690160   0.000000000  -1.999855200
O   -0.004725530   0.000000000   1.715974660
H    0.032118630   0.757554590   2.301720440
H    0.032118630  -0.757554590   2.301720440
H   -0.507417400   0.887594520  -2.372906050
H    1.030527490   0.000000000  -2.352829820
H   -0.013143960   0.000000000  -0.911908520
H   -0.507417400  -0.887594520  -2.372906050

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.663
core correlation/CBS ( ) yes -0.006
relativity/aug-cc-pVQZ-DK yes 0
CCSDT(Q) correction/6-31G**(0.25,0.15) yes -0.002