17 F3bromomethane ... fmdh 1.50From 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 1.5) Tags: X-bond, bromine Structure:
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C 0.092348417 -0.047899443 -0.084180609 Br 1.850295174 0.401756602 0.541215366 F -0.041248424 -1.365231569 -0.186834437 F -0.830122197 0.403465307 0.756154716 F -0.127685037 0.489606579 -1.278313038 O 6.247766320 1.086903392 1.546672021 C 6.937346673 0.468082702 0.765336875 H 8.034930606 0.485968722 0.823247693 H 6.498009732 -0.140842307 -0.038793621 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.71 |