08 water ... methaneFrom 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: 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.. |
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 |