55 Benzene ... MeOH (OH-pi) (1.10)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 1.1) Tags: mixed Structure:
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C 0.759749176 1.031275058 0.373772394 H 1.435016257 1.875664269 0.374704616 C 1.266617787 -0.267362341 0.421273076 H 2.334915967 -0.429180190 0.459432338 C 0.395320544 -1.355991164 0.424905109 H 0.788661934 -2.362492586 0.463035490 C -0.982205637 -1.146654408 0.381270236 H -1.657656316 -1.991140192 0.385121003 C -1.489346115 0.151149791 0.337572337 H -2.557947039 0.313750489 0.307719001 C -0.618775155 1.240331207 0.333883729 H -1.011761615 2.247106897 0.304369215 O 0.024684980 0.293727243 3.955803511 H 0.110785195 0.343600334 2.998609966 C -0.871465619 -0.763886830 4.238858550 H -0.967186313 -0.820621414 5.319794686 H -1.863615207 -0.592189090 3.815068346 H -0.505005301 -1.726927899 3.875947034 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.8 |