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23 benBr ... Nm3 1.50

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 1.5)

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   -5.769986822   0.002505952   4.675463619
C   -6.595806822  -1.076219048   4.167308619
C   -5.477187822  -0.204152048   6.080925619
C   -6.428770822   1.279690952   4.478780619
H   -6.388302822  -0.221435048   6.699813619
H   -4.955695822  -1.151076048   6.211067619
H   -4.832044822   0.595188952   6.442061619
H   -7.390188822   1.340975952   5.013011619
H   -5.785709822   2.082485952   4.835811619
H   -6.615249822   1.436191952   3.417532619
H   -7.566038822  -1.139677048   4.685089619
H   -6.782814822  -0.925407048   3.105317619
H   -6.076882822  -2.025164048   4.292642619

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -0.782