52 Benzene ... AcOH (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:
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C 0.964080386 0.875093309 0.378013637 H 1.659829610 1.699930824 0.446042274 C 1.431057086 -0.413133436 0.118991518 H 2.489524528 -0.587209167 -0.017012615 C 0.534127659 -1.477638897 0.042417552 H 0.896961292 -2.477388385 -0.152011989 C -0.830326821 -1.253604085 0.220856111 H -1.525760009 -2.079624353 0.164116545 C -1.297587152 0.034412611 0.480242627 H -2.354396072 0.208016117 0.628560956 C -0.400445087 1.099779211 0.561601368 H -0.760455137 2.093768799 0.784756979 C 0.068639063 0.154572755 6.911817643 O -0.399550531 1.204019378 6.532557258 O 0.471851641 -0.822990511 6.072532383 H 0.303146820 -0.497076926 5.171127129 C 0.278593363 -0.242414331 8.343223434 H -0.031372788 0.566922252 8.993212321 H -0.297487365 -1.139038305 8.560174548 H 1.327090784 -0.478546417 8.508242018 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.55 |