53 Benzene ... AcNH2 (NH-pi) (0.90)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 0.9) 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 0.119308244 0.616029432 4.593825427 O 0.365797593 1.659455676 4.006586144 N -0.184739005 -0.538977105 3.942658082 H -0.159538693 -0.545992435 2.936021475 H -0.340515490 -1.394469422 4.438359793 C 0.142152944 0.521137602 6.102242899 H 1.173866745 0.605349885 6.437316693 H -0.279750967 -0.405505394 6.483268571 H -0.407311722 1.364983912 6.509013409 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.79 |