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30 CF3I ... ben 0.80

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 0.8)

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    0.000675271  -2.484404992   1.702620764
C    0.103428147  -4.602146127   1.824881243
F    0.132538478  -5.145850143   0.610232498
F    1.199479772  -4.985746023   2.475735216
F   -0.952835649  -5.090673491   2.471050085

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 6.544