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53 Benzene ... AcNH2 (NH-pi) (1.00)

From Dataset: S66x8: Dissociation curves for the S66 dataset

Dataset 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:

21

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

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.36