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Geometry Comparison

XeF2 (Xenon difluoride)


distance is atom 1 () to atom 2 ()

Experimental bond length is 1.974  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.039

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G*
hartree fock HF 2.086 1.991 1.948
density functional BLYP 2.339 2.207 2.038
B1B95 2.238 1.980 1.980
B3LYP 2.266 2.133 2.003
B3LYPultrafine   2.133  
B3PW91 2.264 2.116 1.993
mPW1PW91 2.243 2.099 1.985
M06-2X 2.178 2.057 1.974
PBEPBE 2.322 2.176 2.017
PBEPBEultrafine   2.176  
PBE1PBE 2.240 1.983 1.983
HSEh1PBE 2.245 2.104 1.987
TPSSh 2.294 2.134 1.998
wB97X-D 2.215 2.084 1.982
B97D3 dnf 2.182 2.021
STO-3G 3-21G 3-21G*
Moller Plesset perturbation MP2 dnf 2.137 1.996
MP2=FULL dnf 2.136 1.995
MP3=FULL   2.096 1.988
MP4   2.968  
MP4=FULL   2.967  
B2PLYP dnf 2.159 2.001
B2PLYP=FULL dnf 2.159 2.000
B2PLYP=FULLultrafine dnf 2.159 2.000
Configuration interaction CID   2.059 1.977
CISD   2.077 1.981
STO-3G 3-21G 3-21G*
Quadratic configuration interaction QCISD   2.184 1.999
Coupled Cluster CCD   2.087 1.988
STO-3G 3-21G 3-21G*

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.042   2.038   2.029 2.029 1.936 1.938 1.931
density functional LSDA             1.988 1.994  
BLYP             2.049 2.055 2.049
B1B95             1.980 1.985 1.978
B3LYP 2.137   2.132   2.127 2.038 2.007 2.011 2.005
B3LYPultrafine             2.007 2.012 2.005
B3PW91             1.993 1.997 1.991
mPW1PW91             1.984 1.988 1.981
M06-2X             1.971 1.975 1.969
PBEPBE             2.025 2.031 2.025
PBEPBEultrafine             2.025 2.031 2.025
PBE1PBE             1.982 1.987 1.980
HSEh1PBE             1.987 1.992 1.985
TPSSh             2.001 2.006 2.000
wB97X-D 2.104   2.100   2.094 2.012 1.982 1.986 1.980
B97D3             2.027 2.033 2.026
Moller Plesset perturbation MP2 2.151   2.138   2.134   1.982 1.988 1.984
MP2=FULL             1.980 1.982 1.983
MP3             1.963 1.964 1.959
MP3=FULL             1.961 1.959 1.958
MP4             1.995 2.004 2.000
MP4=FULL             1.993 1.997 1.998
B2PLYP             1.999 2.005 1.999
B2PLYP=FULL             1.998 2.003 1.999
B2PLYP=FULLultrafine             1.998 2.003 1.999
Configuration interaction CID             1.949 1.950 1.942
CISD             1.950 1.952 1.943
Quadratic configuration interaction QCISD             1.973 1.975 1.971
QCISD(T)             1.986 1.989 1.985
QCISD(T)=FULL             1.984 1.983 1.984
Coupled Cluster CCD             1.964 1.966 1.961
CCSD             1.970 1.971 1.967
CCSD=FULL             1.968 1.966 1.966
CCSD(T)             1.985 1.988 1.984
CCSD(T)=FULL             1.983 1.981 1.982
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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