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IV.D.1. (XII.C.1.)

Geometry Comparison

CuF (Copper monofluoride)


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

Experimental bond length is 1.745  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.659
composite G2 1.727

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-pVTZ aug-cc-pVTZ
hartree fock HF   1.611 1.611 1.754 1.727 1.727 1.822 1.809 1.809 1.722 1.826 1.833    
density functional LSDA 1.513 1.564 1.564 1.649 1.627 1.627 1.719 1.704 1.704 1.619        
SVWN   1.778     1.627   1.719              
BLYP   1.600 1.600 1.689 1.667 1.667 1.775 1.753 1.753 1.656        
B1B95     1.595 1.687 1.666 1.665 1.769 1.743 1.743 1.658        
B3LYP 1.531 1.597 1.597 1.687 1.666 1.666 1.772 1.745 1.745 1.657   1.780    
B3LYPultrafine                           1.759
B3PW91   1.597 1.597 1.687 1.666 1.666 1.766 1.744 1.744 1.658        
mPW1PW91 1.538 1.596 1.596 1.688 1.666 1.666 1.767 1.742 1.742 1.659        
M06-2X         1.686                  
PBEPBE   1.596 1.596 1.684 1.661 1.661 1.764 1.743 1.743 1.651 1.763      
PBEPBEultrafine         1.661                  
PBE1PBE         1.664                  
HSEh1PBE         1.663                  
TPSSh         1.672   1.755           1.749  
Moller Plesset perturbation MP2   1.621 1.621 1.678 1.650 1.646 1.760 1.719 1.719 1.639   1.780 1.740  
MP2=FULL   1.622 1.622 1.685 1.646 1.638 1.752 1.716 1.716 1.617     1.736  
MP3             1.685              
MP3=FULL         1.686   1.786              
MP4   1.632     1.647                  
B2PLYP         1.666               1.750  
Configuration interaction CID   1.627 1.627 1.707 1.677     1.761 1.761          
CISD   1.625 1.625 1.706 1.677     1.761 1.761          
Quadratic configuration interaction QCISD   1.648 1.648 1.899 1.786 1.786 1.751 1.766 1.766 1.721        
QCISD(T)       1.611 1.590 1.590 1.525 1.721 1.721 1.589        
Coupled Cluster CCD   1.649 1.649 1.694 1.663 1.663 1.783 1.750 1.750 1.664        
CCSD       1.713 1.678 1.678 1.779 1.755 1.755 1.672        
CCSD(T)       1.744 1.683 1.683 1.778 1.746 1.746 1.664 1.775      

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1.832   1.832   1.841 1.824
density functional B1B95 1.775          
B3LYP 1.773   1.774   1.791 1.773
Moller Plesset perturbation MP2 1.788   1.786   1.815 1.781
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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