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27 CH3Br ... ben 1.10

From Dataset: X40x10: Dissociation curves for the X40 data set

Dataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k

Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.1)

Tags: X-π, bromine


Structure:

17

H    0.007708134   0.214277133   0.052325531
C    0.010385622   0.200473849   1.133644571
C    1.217878091   0.246168636   1.828432064
C    1.221255777   0.223183280   3.221703755
C    0.017504067   0.154434365   3.920526125
C   -1.189794814   0.108384428   3.226223411
C   -1.193620703   0.131422512   1.832737209
H    2.152051476   0.294829039   1.285814970
H    2.158358824   0.255184368   3.760583554
H    0.020469186   0.133277566   5.001767838
H   -2.123727010   0.050629146   3.768357732
H   -2.130144916   0.090891901   1.293508374
Br   -0.042861403  -3.663177298   1.791706470
C    0.085720209  -5.590726245   1.887438265
H    0.017026006  -5.986804579   0.881681770
H    1.039186704  -5.845460997   2.333733061
H   -0.731040604  -5.955705352   2.498044599

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.531