water 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, 1 h-bond, OH-O, S22x5, shifted, longer Structure:
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O -0.956332646 -0.120638358 0.000000000 H -1.307535174 0.769703274 0.000000000 H 0.000000000 0.000000000 0.000000000 O 2.927377666 0.000000000 0.000000000 H 3.239341994 -0.496847294 -0.758561000 H 3.239341994 -0.496847294 0.758561000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.29 |