53 Benzene ... AcNH2 (NH-pi) (1.05)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 1.05) 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 0.057891007 0.421324167 4.940360519 O 0.304380356 1.464750411 4.353121236 N -0.246156242 -0.733682370 4.289193174 H -0.220955930 -0.740697700 3.282556567 H -0.401932727 -1.589174687 4.784894885 C 0.080735707 0.326432337 6.448777991 H 1.112449508 0.410644620 6.783851785 H -0.341168204 -0.600210659 6.829803663 H -0.468728959 1.170278647 6.855548501 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.23 |