ammonia dimer (0.9)MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ basis setFrom Dataset: S22x5: S22 in nonequilibrium geometries Dataset reference: L. Gráfová, M. Pitoňák, J. Řezáč, P. Hobza; J. Chem. Thory Comput. 2010, ASAP article Optimization level: CCSD(T)/cc-pVQZ (shifted in H-bond axis to 0.9 original H-bond distance) Tags: complex, 2 h-bond, NH-N, S22x5, shifted, shorter Structure:
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N -0.535020551 -0.861570006 0.000000000 H -1.142058700 -0.825740733 -0.809565000 H -1.142058700 -0.825740733 0.809565000 H 0.000000000 0.000000000 0.000000000 N 2.253621272 0.000000000 0.000000000 H 2.860659421 -0.035829274 -0.809565000 H 1.718600721 -0.861570006 0.000000000 H 2.860659421 -0.035829274 0.809565000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.41 |