ammonia dimer (1.5)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 1.5 original H-bond distance) Tags: complex, 2 h-bond, NH-N, S22x5, shifted, longer Structure:
8
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 3.756035452 0.000000000 0.000000000 H 4.363073601 -0.035829274 -0.809565000 H 3.221014901 -0.861570006 0.000000000 H 4.363073601 -0.035829274 0.809565000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.11 |