53 Benzene ... AcNH2 (NH-pi) (2.00)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 2.0) 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 -0.334688641 -0.823234025 7.155416624 O -0.088199292 0.220192219 6.568177341 N -0.638735890 -1.978240562 6.504249279 H -0.613535578 -1.985255892 5.497612672 H -0.794512375 -2.833732879 6.999950990 C -0.311843941 -0.918125855 8.663834096 H 0.719869860 -0.833913572 8.998907890 H -0.733747852 -1.844768851 9.044859768 H -0.861308607 -0.074279545 9.070604606 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.48 |