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29 CF3Br ... 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    0.002144194   0.361043475   0.029799709
C    0.015020592   0.274789738   1.107648016
C    1.227632658   0.296655040   1.794629427
C    1.243958826   0.183702791   3.183703934
C    0.047958213   0.048915002   3.886484583
C   -1.165135654   0.026954348   3.200213281
C   -1.181832083   0.139828643   1.810376587
H    2.155807907   0.399177037   1.249441585
H    2.184979344   0.198598553   3.716170761
H    0.060934662  -0.040672756   4.964014252
H   -2.093220602  -0.078628959   3.745125056
H   -2.122845437   0.123257119   1.277645797
Br   -0.210563271  -3.573407323   1.989357388
C    0.107762569  -5.468395773   1.924289609
F    0.136712237  -5.891639634   0.666750001
F    1.269746573  -5.763194599   2.493562919
F   -0.852224769  -6.122945627   2.565620176

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.669