53 Benzene ... AcNH2 (NH-pi) (1.25)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 1.25) 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 -0.023049179 0.164727137 5.397050147 O 0.223440170 1.208153381 4.809810864 N -0.327096428 -0.990279400 4.745882802 H -0.301896116 -0.997294730 3.739246195 H -0.482872913 -1.845771717 5.241584513 C -0.000204479 0.069835307 6.905467619 H 1.031509322 0.154047590 7.240541413 H -0.422108390 -0.856807689 7.286493291 H -0.549669145 0.913681617 7.312238129 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.97 |