05 ammonia dimerFrom 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: 2 h-bonds, NH-N Structure:
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N -0.049981290 -1.587093230 0.000000000 H 0.122962650 -2.168460180 0.811059760 H 0.122962650 -2.168460180 -0.811059760 H 0.659885800 -0.862352980 0.000000000 N 0.049981290 1.587093230 0.000000000 H -0.122962650 2.168460180 0.811059760 H -0.659885800 0.862352980 0.000000000 H -0.122962650 2.168460180 -0.811059760 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.137 | |
| core correlation/CBS ( ) | yes | -0.017 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.001 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | -0.004 |