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15 iodomethane ... fmdh 0.95

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 0.95)

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    4.839930070   0.828079986   1.295128595
C    5.415811548   0.237556518   0.407510456
H    6.513924982   0.197718087   0.356881797
H    4.867295940  -0.286360020  -0.389352194

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.311