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Geometry Comparison

AsF5 (Arsenic pentafluoride)


distance is atom 1 (As) to atom 2 (F)

Experimental bond length is 1.656  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.799
composite G2 1.652
G3B3 1.703
G4 1.691
CBS-Q 1.672

Calculated bond length in Å
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 1.696 1.659 1.672 1.696 1.653 1.653 1.649 1.660 1.660 1.636   1.649 1.675 1.642 1.664 1.643 1.643
density functional LSDA 1.759 1.696 1.696 1.729 1.685 1.685 1.686 1.701 1.701 1.664     1.708 1.682 1.705 1.683  
BLYP 1.791 1.715 1.730 1.767 1.836 1.719 1.723 1.744 1.744 1.698     1.747 1.722      
B1B95 1.750   1.695 1.726 1.681 1.681 1.680 1.696 1.696 1.662     1.704 1.676 1.698 1.677  
B3LYP 1.760 1.693 1.707 1.740 1.694 1.694 1.695 1.712 1.712 1.674   1.703 1.719 1.692 1.715 1.693  
B3LYPultrafine         1.694                     1.694  
B3PW91 1.760 1.691 1.704 1.735 1.689 1.689 1.689 1.706 1.706 1.670     1.714 1.685      
mPW1PW91 1.753 1.686 1.699 1.730 1.684 1.684 1.683 1.699 1.699 1.665     1.708 1.679 1.702 1.680  
M06-2X     1.691   1.677           1.674            
PBEPBE 1.787 1.709 1.723 1.757 1.710 1.710 1.713 1.732 1.732 1.690     1.737 1.710 1.734 1.711  
PBE1PBE         1.684                        
HSEh1PBE   1.687     1.685   1.685             1.681      
TPSSh         1.835   1.833     1.835       1.836      
wB97X-D     1.836   1.834   1.833   1.837     1.835 1.833 1.835   1.834  
B97D3   1.836     1.835   1.834   1.839   1.836 1.716   1.836   1.706 1.705
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.730 1.683 1.698 1.736 1.834 1.688 1.690 1.837 1.697 1.669   1.687 1.708 1.673 1.705    
MP2=FULL 1.730 1.682 1.698 1.734 1.684 1.684 1.685 1.696 1.696 1.656     1.707 1.669 1.703    
MP3         1.679   1.834                    
MP3=FULL         1.834   1.832                    
MP4   1.686     1.691       1.702         1.677      
B2PLYP         1.689                 1.835      
B2PLYP=FULLultrafine         1.688               1.713 1.682   1.682  
Configuration interaction CID   1.671 1.685 1.715 1.668     1.671                  
CISD   1.672 1.686 1.716 1.668     1.672                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.681 1.698 1.732 1.684 1.684 1.684 1.691 1.691       1.704 1.666      
QCISD(T)         1.687               1.709 1.672      
Coupled Cluster CCD   1.678 1.694 1.728 1.680 1.680 1.680 1.686 1.686 1.660     1.700 1.662 1.694 1.663  
CCSD         1.682               1.703 1.664      
CCSD(T)         1.686               1.708 1.671      
CCSD(T)=FULL                         1.707 1.667      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

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 1.718   1.718   1.713 1.706     1.832
density functional B3LYP 1.772   1.773   1.762 1.757     1.835
PBEPBE                 1.837
Moller Plesset perturbation MP2 1.783   1.782   1.769 1.765     1.835
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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