53 Benzene ... AcNH2 (NH-pi) (1.00)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 1.0) 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 0.078292621 0.486001476 4.825248289 O 0.324781970 1.529427720 4.238009006 N -0.225754628 -0.669005061 4.174080944 H -0.200554316 -0.676020391 3.167444337 H -0.381531113 -1.524497378 4.669782655 C 0.101137321 0.391109646 6.333665761 H 1.132851122 0.475321929 6.668739555 H -0.320766590 -0.535533350 6.714691433 H -0.448327345 1.234955956 6.740436271 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.36 |