55 Benzene ... MeOH (OH-pi) (1.25)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 1.25) 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 -0.007496138 0.275776265 4.345842268 H 0.078604077 0.325649356 3.388648723 C -0.903646737 -0.781837808 4.628897307 H -0.999367431 -0.838572392 5.709833443 H -1.895796325 -0.610140068 4.205107103 H -0.537186419 -1.744878877 4.265985791 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.8 |