53 Benzene ... AcNH2 (NH-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 0.855560741 0.358532444 1.049754262 H 1.513825504 0.902679557 1.712765824 C 1.342897129 -0.675378664 0.251157396 H 2.392883841 -0.933344720 0.281963052 C 0.477806611 -1.376701096 -0.587815766 H 0.856083995 -2.178907525 -1.206824282 C -0.874829828 -1.042556145 -0.630451783 H -1.545405726 -1.585700140 -1.282416138 C -1.362397293 -0.007013909 0.165846446 H -2.411571021 0.253467233 0.130778851 C -0.498444041 0.693156951 1.006991986 H -0.866110898 1.490339889 1.638036962 C 0.037573972 0.356914989 5.054995530 O 0.284063321 1.400341233 4.467756247 N -0.266473277 -0.798091548 4.403828185 H -0.241272965 -0.805106878 3.397191578 H -0.422249762 -1.653583865 4.899529896 C 0.060418672 0.262023159 6.563413002 H 1.092132473 0.346235442 6.898486796 H -0.361485239 -0.664619837 6.944438674 H -0.489045994 1.105869469 6.970183512 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.97 |