53 Benzene ... AcNH2 (NH-pi) (1.50)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 1.5) 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 -0.123336473 -0.153204204 5.962902159 O 0.123152876 0.890222040 5.375662876 N -0.427383722 -1.308210741 5.311734814 H -0.402183410 -1.315226071 4.305098207 H -0.583160207 -2.163703058 5.807436525 C -0.100491773 -0.248096034 7.471319631 H 0.931222028 -0.163883751 7.806393425 H -0.522395684 -1.174739030 7.852345303 H -0.649956439 0.595750276 7.878090141 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.65 |