52 Benzene ... AcOH (OH-pi) (1.05)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 1.05) 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 -0.108643178 0.511797186 4.511863240 O -0.576832772 1.561243809 4.132602855 O 0.294569400 -0.465766080 3.672577980 H 0.125864579 -0.139852495 2.771172726 C 0.101311122 0.114810100 5.943269031 H -0.208655029 0.924146683 6.593257918 H -0.474769606 -0.781813874 6.160220145 H 1.149808543 -0.121321986 6.108287615 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.55 |