ammonia dimer (1.0)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 Tags: complex, 2 h-bond, NH-N, S22, S26, S22x5 Structure:
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N -1.578718000 -0.046611000 0.000000000 H -2.158621000 0.136396000 -0.809565000 H -2.158621000 0.136396000 0.809565000 H -0.849471000 0.658193000 0.000000000 N 1.578718000 0.046611000 0.000000000 H 2.158621000 -0.136396000 -0.809565000 H 0.849471000 -0.658193000 0.000000000 H 2.158621000 -0.136396000 0.809565000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.14 |