10 water ... etheneFrom 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: mixed Structure:
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C 0.010588250 -0.668062460 1.298208090 C 0.010588250 0.668062460 1.298208090 H 0.868632160 1.232679330 0.954268150 H -0.846082850 1.232584950 1.645253850 H -0.846082850 -1.232584950 1.645253850 H 0.868632160 -1.232679330 0.954268150 H -0.796856270 0.000000000 -2.509110380 O 0.043474450 0.000000000 -2.048340540 H -0.190675460 0.000000000 -1.115769440 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.557 | |
| core correlation/CBS ( ) | yes | -0.014 | |
| relativity/aug-cc-pVQZ-DK | yes | 0 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.007 |