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17 trifluorobromomethane ... formaldehyde

From Dataset: X40: Noncovalent interactions of halogenated molecules

Dataset 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:

9

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

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Energies:

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