17 F3bromomethane ... fmdh 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 0.092348417 -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 4.342237254 0.790012957 1.110983687 C 5.031817607 0.171192267 0.329648541 H 6.129401540 0.189078287 0.387559359 H 4.592480666 -0.437732742 -0.474481955 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.357 |