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23 benBr ... Nm3 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, bromine


Structure:

25

C   -0.223913000   0.002109000   0.127404000
C   -0.229554000   0.001265000   1.520572000
C    0.966066000  -0.002100000   2.235729000
C    2.176417000  -0.004636000   1.545888000
C    2.194095000  -0.003818000   0.152623000
C    0.992179000  -0.000449000  -0.552274000
Br   -1.869237000   0.004669000   2.446186000
H    0.946534000  -0.002734000   3.316252000
H    3.104760000  -0.007248000   2.100804000
H    3.135463000  -0.005789000  -0.378706000
H    0.996880000   0.000205000  -1.633817000
H   -1.159029000   0.004715000  -0.414303000
N   -4.079699522   0.003443252   3.709464819
C   -4.905519522  -1.075281748   3.201309819
C   -3.786900522  -0.203214748   5.114926819
C   -4.738483522   1.280628252   3.512781819
H   -4.698015522  -0.220497748   5.733814819
H   -3.265408522  -1.150138748   5.245068819
H   -3.141757522   0.596126252   5.476062819
H   -5.699901522   1.341913252   4.047012819
H   -4.095422522   2.083423252   3.869812819
H   -4.924962522   1.437129252   2.451533819
H   -5.875751522  -1.138739748   3.719090819
H   -5.092527522  -0.924469748   2.139318819
H   -4.386595522  -2.024226748   3.326643819

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.958