Ammonia dimerMP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ basis setFrom Dataset: S22 – benchmark noncovalent complexes Dataset reference: P. Jurecka, J. Sponer, J. Cerny, P. Hobza; Phys Chem Chem Phys 2006, 8 (17), 1985-1993 Optimization level: CCSD(T)/cc-pVQZ Tags: Complex, S22, S26, 2 h-bond Structure:
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N -1.578718 -0.046611 0.000000 H -2.158621 0.136396 -0.809565 H -2.158621 0.136396 0.809565 H -0.849471 0.658193 0.000000 N 1.578718 0.046611 0.000000 H 2.158621 -0.136396 -0.809565 H 0.849471 -0.658193 0.000000 H 2.158621 -0.136396 0.809565 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -3.2 | |
| CCSD(T)/CBS | yes | -3.17 |