Water 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, 1 h-bond, OH-O Structure:
6
O -1.551007 -0.114520 0.000000 H -1.934259 0.762503 0.000000 H -0.599677 0.040712 0.000000 O 1.350625 0.111469 0.000000 H 1.680398 -0.373741 -0.758561 H 1.680398 -0.373741 0.758561 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS | yes | -5.03 | |
| CCSD(T)/CBS | yes | -5.02 |