29 CF3Br ... ben 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-π, bromine Structure:
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H 0.002144194 0.361043475 0.029799709 C 0.015020592 0.274789738 1.107648016 C 1.227632658 0.296655040 1.794629427 C 1.243958826 0.183702791 3.183703934 C 0.047958213 0.048915002 3.886484583 C -1.165135654 0.026954348 3.200213281 C -1.181832083 0.139828643 1.810376587 H 2.155807907 0.399177037 1.249441585 H 2.184979344 0.198598553 3.716170761 H 0.060934662 -0.040672756 4.964014252 H -2.093220602 -0.078628959 3.745125056 H -2.122845437 0.123257119 1.277645797 Br -0.343302017 -2.702008269 2.001080796 C -0.024976177 -4.596996719 1.936013017 F 0.003973491 -5.020240580 0.678473409 F 1.137007827 -4.891795545 2.505286327 F -0.984963515 -5.251546573 2.577343584 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.206 |