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Benzene water complex

MP2/CBS extrapolation: cc-pVQZ to cc-pV5Z, CCSD(T) correction in modified (see orig. paper) cc-pVTZ 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: MP2/cc-pVTZ

Tags: Complex,S22, S26


Structure:

15

C     0.7806117   -0.6098875   -1.2075426
C     0.4784039    0.7510406   -1.2079040
C     0.3276592    1.4318573    0.0000000
C     0.4784039    0.7510406    1.2079040
C     0.7806117   -0.6098875    1.2075426
C     0.9321510   -1.2899614    0.0000000
H     0.8966688   -1.1376051   -2.1441482
H     0.3573895    1.2782091   -2.1440546
H     0.0918593    2.4871407    0.0000000
H     0.3573895    1.2782091    2.1440546
H     0.8966688   -1.1376051    2.1441482
H     1.1690064   -2.3451668    0.0000000
O    -2.7885270   -0.2744854    0.0000000
H    -2.6229114   -1.2190831    0.0000000
H    -1.9015103    0.0979110    0.0000000
    

save structure as file..



Energies:

method counterpoise corrected remark value
MP2/CBS yes -3.61
CCSD(T)/CBS yes -3.28