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15 iodomethane ... 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   -0.095501280  -0.091133031  -0.141315705
I    1.830395880   0.396977839   0.615165203
H   -0.179397714  -1.169911689  -0.184336422
H   -0.836289841   0.323841164   0.530854584
H   -0.191259588   0.340771952  -1.129757270
O    5.315104426   0.896146561   1.402487790
C    5.890985904   0.305623093   0.514869651
H    6.989099338   0.265784662   0.464240992
H    5.342470296  -0.218293445  -0.281992999

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -1.875