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24 benI ... Nm3 1.00

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 1.0)

Tags: X-bond, iodine


Structure:

25

C     1.037288     0.000539    -0.582102
C    -0.176487    -0.000271     0.102715
C    -0.183174    -0.000518     1.498133
C     1.019880     0.000040     2.205172
C     2.228616     0.000848     1.511505
C     2.241753     0.001096     0.118273
I    -2.004073    -0.001696     2.534377
H     1.013157    -0.000135     3.286244
H     3.159115     0.001279     2.063225
H     3.181398     0.001715    -0.416415
H     1.038283     0.000729    -1.663869
H    -1.109304    -0.000688    -0.443732
N    -4.603902    -0.001977     4.016774
C    -5.453558     1.033093     3.455668
C    -5.223374    -1.306093     3.862789
C    -4.331921     0.268565     5.417086
H    -5.250525     0.283651     6.023215
H    -3.668347    -0.497337     5.815181
H    -3.838688     1.234368     5.513728
H    -6.430191     1.087509     3.960339
H    -4.962137     2.000096     3.549239
H    -5.622026     0.834531     2.398504
H    -6.188139    -1.372214     4.388461
H    -5.391370    -1.508611     2.806315
H    -4.561201    -2.074439     4.258404

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -5.732