water 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, 1 h-bond, OH-O, S22, S26, S22x5 Structure:
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O -1.551007000 -0.114520000 0.000000000 H -1.934259000 0.762503000 0.000000000 H -0.599677000 0.040712000 0.000000000 O 1.350625000 0.111469000 0.000000000 H 1.680398000 -0.373741000 -0.758561000 H 1.680398000 -0.373741000 0.758561000 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.97 |