Home Features All Datasets Advanced search How to cite FAQ Contact

11 trifluorobenzenezene ... benzene

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: stack,fluorine


Structure:

24

F   -1.914074031  -1.171208027  -0.110672709
H   -2.180664731   1.398938308  -0.409375369
C    0.373446598  -0.776856318   0.213048434
C   -0.901105553  -0.295713511  -0.038342168
C   -1.178590841   1.051075840  -0.215317349
C   -0.111215305   1.930588158  -0.127725254
C    1.187438475   1.517317904   0.123482484
C    1.394209663   0.156584712   0.290367081
F   -0.346665186   3.242328465  -0.288420034
H    2.000411788   2.222856141   0.189254724
H    0.559538929  -1.828333656   0.360285918
F    2.639006191  -0.274021355   0.541291643
H   -1.982727901  -2.229710809   3.302751592
H   -2.449489395   0.193673563   3.123490546
C    0.127581029  -1.959602814   3.614622471
C   -1.175738052  -1.515819137   3.395968839
C   -1.438429730  -0.150603905   3.294462135
C   -0.398879384   0.770556176   3.412257913
C    0.904159726   0.325967381   3.630272076
C    1.167830304  -1.039033251   3.731969940
H   -0.602955098   1.829871089   3.332690746
H    1.711481364   1.040279331   3.720124956
H    0.331418327  -3.018852194   3.696210666
H    2.179355046  -1.382919174   3.899512705

save structure as file..



Energies:

method counterpoise corrected remark value
CCSD(T)/CBS yes -4.405
SCS-MI-CCSD/CBS yes -4.471
SCS-CCSD/CBS yes -4.441
CCSD/CBS yes -3.231
MP2.5/CBS yes -4.842
MP3/CBS yes -3.061
SCS-MI-MP2/CBS yes -5.007
SCS-MP2/CBS yes -4.518
MP2/CBS yes -6.624
MP2/TZ yes -5.239
MP2/aDZ yes -5.854
BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP no -4.895
PM6-D3H4X/N/A no -4.03