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30 CF3I ... ben 0.90

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 0.9)

Tags: X-π, iodine


Structure:

17

H   -0.034768801   0.294585208   0.057187563
C   -0.017014316   0.261960410   1.141050258
C    1.201240991   0.285824105   1.820042020
C    1.223051195   0.249206224   3.213256330
C    0.027949888   0.188858607   3.927964260
C   -1.189662929   0.164642236   3.250361662
C   -1.212924754   0.201264985   1.856906008
H    2.130707182   0.332626520   1.263780775
H    2.169947323   0.266273588   3.740739601
H    0.045570678   0.158814598   5.011482817
H   -2.118962097   0.116212797   3.806470317
H   -2.160018595   0.183694220   1.329378876
I    0.002003416  -2.838976025   1.715151131
C    0.104756292  -4.956717160   1.837411610
F    0.133866623  -5.500421176   0.622762865
F    1.200807917  -5.340317056   2.488265583
F   -0.951507504  -5.445244524   2.483580452

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.305