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26 benI ... mSH 2.00

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 2.0)

Tags: X-bond, iodine


Structure:

18

C   -0.755422531  -0.796459123  -1.023590391
C    0.634274834  -0.880017014  -1.075233285
C    1.406955202   0.199695367  -0.653144334
C    0.798863737   1.361204515  -0.180597909
C   -0.593166787   1.434312023  -0.133597923
C   -1.376239198   0.359205222  -0.553258516
I   -1.514344238   3.173268101   0.573601106
H    1.110906949  -1.778801728  -1.440619836
H    1.399172302   2.197767355   0.147412751
H    2.486417780   0.142466525  -0.689380574
H   -2.454252250   0.422581120  -0.512807958
H   -1.362353593  -1.630564523  -1.348743149
S   -4.857551203   9.690845728   1.940267224
H   -6.073657697   9.199389145   1.686655874
C   -4.434003032  10.104781724   0.224219899
H   -3.429301029  10.517075266   0.253017077
H   -4.428735206   9.218148396  -0.401900990
H   -5.110198613  10.852819306  -0.176816109

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.074