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23 benBr ... Nm3 1.10

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 1.1)

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   -4.729810022   0.003082752   4.081002819
C   -5.555630022  -1.075642248   3.572847819
C   -4.437011022  -0.203575248   5.486464819
C   -5.388594022   1.280267752   3.884319819
H   -5.348126022  -0.220858248   6.105352819
H   -3.915519022  -1.150499248   5.616606819
H   -3.791868022   0.595765752   5.847600819
H   -6.350012022   1.341552752   4.418550819
H   -4.745533022   2.083062752   4.241350819
H   -5.575073022   1.436768752   2.823071819
H   -6.525862022  -1.139100248   4.090628819
H   -5.742638022  -0.924830248   2.510856819
H   -5.036706022  -2.024587248   3.698181819

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Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -3.194