11 trifluorobenzenezene ... benzeneFrom 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: 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.. |
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 |