17 trifluorobromomethane ... formaldehydeFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) 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 4.695578043 0.845065122 1.191773039 C 5.385158396 0.226244432 0.410437893 H 6.482742329 0.244130452 0.468348711 H 4.945821455 -0.382680577 -0.393692603 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.103 | |
SCS-MI-CCSD/CBS | yes | -3.121 | |
SCS-CCSD/CBS | yes | -3.011 | |
CCSD/CBS | yes | -2.854 | |
MP2.5/CBS | yes | -3.04 | |
MP3/CBS | yes | -2.877 | |
SCS-MI-MP2/CBS | yes | -3.145 | |
SCS-MP2/CBS | yes | -2.724 | |
MP2/CBS | yes | -3.203 | |
MP2/TZ | yes | -2.277 | |
MP2/aDZ | yes | -2.64 | |
BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -2.774 | |
PM6-D3H4X/N/A | no | -2.7 |