Home Features All Datasets Advanced search How to cite FAQ Contact

Water dimer

MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in cc-pVQZ basis set

From 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..



Energies:

method counterpoise corrected remark value
MP2/CBS yes -5.03
CCSD(T)/CBS yes -5.02