23 benBr ... Nm3 0.85From Dataset: X40x10: Dissociation curves for the X40 data setDataset 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:
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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 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.958 |