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20 benBr ... acetone 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, bromine


Structure:

22

C    1.217119800   0.000086352  -0.737292531
C    2.232687859   0.000174717   0.216499979
C    1.925210087   0.000130109   1.575499453
C    0.592512132   0.000178132   1.981957864
C   -0.433049194   0.000070250   1.038766795
H    1.448302007  -0.000020318  -1.792785360
H    3.264633432   0.000102432  -0.107052277
H    2.717093974  -0.000023151   2.311239059
H    0.345707498   0.000109507   3.034933333
H   -1.468501456  -0.000093207   1.347574970
C   -0.111081725  -0.000108736  -0.316810844
Br   -1.493755973  -0.001747763  -1.606462802
O   -3.368017089   0.000391090  -3.271214595
C   -4.525484119   0.029996852  -2.892121234
C   -4.851258002   0.030287289  -1.414455369
C   -5.657793269   0.067094509  -3.895697151
H   -5.532405189   0.943639332  -4.528927030
H   -5.580983574  -0.807777185  -4.538920784
H   -6.639280613   0.091652561  -3.433106964
H   -5.917353135   0.058404397  -1.212650995
H   -4.417272353  -0.859432185  -0.961208114
H   -4.369110878   0.889405947  -0.950970021

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes 1.7