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26 benI ... mSH 0.85

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 0.85)

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   -2.816531899   5.711881252   1.105921053
H   -4.032638393   5.220424669   0.852309703
C   -2.392983728   6.125817248  -0.610126272
H   -1.388281725   6.538110790  -0.581329094
H   -2.387715902   5.239183920  -1.236247161
H   -3.069179309   6.873854830  -1.011162280

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 3.641