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28 CH3I ... ben 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-π, iodine


Structure:

17

H    0.022106668   0.337720036   0.044305376
C    0.026919353   0.297157256   1.127793236
C    1.232420009   0.374285365   1.823206501
C    1.238505395   0.318303850   3.215636232
C    0.039447508   0.184540972   3.913255170
C   -1.166219961   0.107113476   3.218629152
C   -1.172980038   0.163913404   1.825514693
H    2.165532440   0.474316067   1.280310128
H    2.176629361   0.375131147   3.756175076
H    0.044716980   0.137040660   4.996380563
H   -2.098861603  -0.000562861   3.760947121
H   -2.110703107   0.101604635   1.284610113
I   -0.155916218  -3.679411335   1.868604367
C    0.118605041  -5.782822035   1.857584848
H    0.123009261  -6.116529343   0.824661512
H    1.067456850  -6.000753710   2.337752796
H   -0.703466213  -6.232917667   2.405248535

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -2.216