54 Benzene ... Water (OH-pi) (2.00)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 2.0) Tags: mixed Structure:
15
C 0.780147171 -0.609914733 -1.207556891 H 0.896191595 -1.137639594 -2.144144625 C 0.477942753 0.750993631 -1.207895407 H 0.356964231 1.278167803 -2.144054074 C 0.327289279 1.431867868 -0.000000000 H 0.091465028 2.487139215 0.000000000 C 0.477942754 0.750993631 1.207895407 H 0.356964231 1.278167803 2.144054074 C 0.780147171 -0.609914733 1.207556891 H 0.896191595 -1.137639594 2.144144625 C 0.931648311 -1.289981342 0.000000000 H 1.168485730 -2.345213690 -0.000000000 O -5.486606793 -0.577129423 -0.000000000 H -5.321802798 -1.521850951 -0.000000000 H -4.599305850 -0.205539098 -0.000000000 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.42 |