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

Geometry Comparison

CaCl (calcium monochloride)


distance is atom 1 (Ca) to atom 2 (Cl)

Experimental bond length is 2.437  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 2.482
composite G2 2.583
G3B3 2.435
G4 2.426

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) TZVP cc-pVTZ
hartree fock HF 2.583 2.683 2.630 2.694 2.583 2.583 2.589 2.520 2.520 2.543 2.649  
ROHF 2.582 2.683 2.630 2.694 2.583 2.583 2.589 2.520 2.520 2.543    
density functional LSDA 2.563 2.643 2.579 2.652 2.525 2.525 2.534 2.390 2.390 2.470    
SVWN   2.643     2.525   2.534          
BLYP 2.605 2.700 2.634 2.707 2.583 2.583 2.596 2.461 2.461 2.533    
B1B95 2.581 2.670 2.613 2.679 2.553 2.553 2.563 2.444 2.444 2.506    
B3LYP     2.619 2.688 2.568 2.568 2.579 2.459 2.459 2.520 2.650  
B3PW91 2.584 2.672 2.613 2.682 2.559 2.559 2.567 2.446 2.446 2.510    
mPW1PW91 2.579 2.667 2.608 2.677 2.555 2.555 2.563 2.445 2.445 2.507    
M06-2X         2.551              
PBEPBE 2.592 2.683 2.619 2.692 2.566 2.566 2.576 2.439 2.439 2.514    
PBE1PBE         2.554              
HSEh1PBE         2.554              
TPSSh         2.553   2.563         2.424
Moller Plesset perturbation MP2 2.586 2.700 2.632 2.712 2.559 2.566 2.572 2.480 2.480 2.523 2.650 2.487
MP2=FULL 2.588 2.700 2.629 2.712 2.559 2.566 2.572 2.478 2.478 2.521   2.448
ROMP2 2.586 2.701 2.632 2.713 2.566 2.566 2.572 2.480 2.480 2.523    
MP3             2.559          
MP3=FULL         2.559   2.566          
MP4 2.590 2.703     2.568       2.483 2.526    
B2PLYP         2.564             2.447
Configuration interaction CID   2.699     2.568       2.489 2.527    
CISD   2.701     2.569       2.490 2.527    
Quadratic configuration interaction QCISD 2.594 2.703   2.715 2.569 2.569 2.574 2.487 2.487 2.527    
QCISD(T)   2.704 2.636 2.717 2.569   2.574 2.484 2.484 2.526    
Coupled Cluster CCD 2.591 2.700   2.713 2.567 2.567 2.572 2.486 2.486 2.527    
CCSD(T)   2.704 2.635 2.716 2.569   2.569 2.484 2.484 2.526    

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 2.639   2.644   2.658 2.557
density functional B3LYP 2.646   2.645   2.660 2.491
Moller Plesset perturbation MP2 2.656   2.662   2.671 2.553
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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