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23 benBr ... Nm3 1.05

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 1.05)

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   -4.599787922   0.003154852   4.006695219
C   -5.425607922  -1.075570148   3.498540219
C   -4.306988922  -0.203503148   5.412157219
C   -5.258571922   1.280339852   3.810012219
H   -5.218103922  -0.220786148   6.031045219
H   -3.785496922  -1.150427148   5.542299219
H   -3.661845922   0.595837852   5.773293219
H   -6.219989922   1.341624852   4.344243219
H   -4.615510922   2.083134852   4.167043219
H   -5.445050922   1.436840852   2.748764219
H   -6.395839922  -1.139028148   4.016321219
H   -5.612615922  -0.924758148   2.436549219
H   -4.906683922  -2.024515148   3.623874219

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.549