01 water ... ammoniaFrom 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: 1 h-bond, OH-N Structure:
7
O 0.000000000 -0.057865710 -1.479793030 H 0.000000000 0.822933840 -1.855414740 H 0.000000000 0.079495670 -0.519342530 N 0.000000000 0.014363940 1.464546280 H 0.000000000 -0.981048570 1.653447790 H -0.813483510 0.398767760 1.929340490 H 0.813483510 0.398767760 1.929340490 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -6.493 | |
| core correlation/CBS ( ) | yes | -0.041 | |
| relativity/aug-cc-pVQZ-DK | yes | 0.009 | |
| CCSDT(Q) correction/6-31G**(0.25,0.15) | yes | 0.001 |