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18 F3iodomethane ... fmdh 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-bond, iodine


Structure:

9

C   -0.082218020  -0.061558741  -0.106808480
I    1.901225752   0.399212623   0.532188762
F   -0.250022308  -1.377895721  -0.214057562
F   -0.977880861   0.400686285   0.761715653
F   -0.335197352   0.485382328  -1.293788995
O    5.196745021   0.895369301   1.254377267
C    5.944031530   0.293468516   0.512895183
H    7.035575229   0.354695716   0.621608657
H    5.564552473  -0.340645896  -0.301602138

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.292