17 F3bromomethane ... fmdh 1.00From 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 1.0) 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 4.781878352 0.858511118 1.211505112 C 5.471458705 0.239690428 0.430169966 H 6.569042638 0.257576448 0.488080784 H 5.032121764 -0.369234581 -0.373960530 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.046 |