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15 iodomethane ... fmdh 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-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    4.364755714   0.760013411   1.187769400
C    4.940637192   0.169489943   0.300151261
H    6.038750626   0.129651512   0.249522602
H    4.392121584  -0.354426595  -0.496711389

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 2.526