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

Geometry Comparison

D2 (Deuterium diatomic)


distance is atom 1 (H) to atom 2 (H)

Experimental bond length is 0.742  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 0.676
PM3 0.699
PM6 0.764
composite G3 0.730
G3B3 0.743
G4 0.743

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 0.712 0.735 0.735 0.730 0.730 0.733 0.733 0.732 0.735 0.733 0.734 0.735 0.748 0.734 0.734 0.748 0.734 0.734
density functional LSDA 0.736 0.767 0.767 0.763 0.763 0.763 0.763 0.764 0.765 0.763 0.764   0.780 0.764   0.779 0.764  
SVWN   0.767     0.763   0.763                      
BLYP 0.734 0.751 0.751 0.748 0.748 0.747 0.747 0.746 0.748 0.747     0.768 0.747   0.766    
B1B95 0.728 0.745 0.745 0.742 0.741 0.742 0.742 0.743 0.743 0.742     0.760 0.742   0.758    
B3LYP 0.728 0.746 0.746 0.743 0.743 0.743 0.743 0.742 0.744 0.743 0.743 0.744 0.762 0.743 0.742 0.761 0.743 0.742
B3LYPultrafine         0.743                       0.742  
B3PW91 0.729 0.747 0.747 0.743 0.743 0.743 0.743 0.744 0.745 0.743     0.761 0.744   0.760    
mPW1PW91 0.727 0.746 0.746 0.741 0.741 0.742 0.742 0.742 0.744 0.742     0.760 0.743   0.759    
M06-2X         0.737                          
PBEPBE 0.734 0.754 0.754 0.750 0.750 0.750 0.750 0.750 0.752 0.750 0.751   0.769 0.751   0.768 0.751  
PBEPBEultrafine         0.750                          
PBE1PBE         0.743                          
HSEh1PBE         0.743                          
TPSSh         0.724   0.724             0.724        
Moller Plesset perturbation MP2 0.724 0.741 0.741 0.738 0.738 0.734 0.734 0.737 0.738 0.734   0.738 0.754 0.737 0.736 0.755 0.737 0.736
MP2=FULL   0.741     0.738 0.734 0.734   0.738           0.736 0.755    
MP3         0.742   0.724                      
MP3=FULL         0.726   0.724                      
MP4   0.748     0.744     0.744           0.741        
B2PLYP         0.740                 0.723        
Configuration interaction CID         0.746     0.746           0.742        
CISD   0.750     0.746                 0.743        
Quadratic configuration interaction QCISD   0.750 0.750 0.746 0.746 0.738 0.738 0.746         0.761 0.743        
QCISD(T)         0.746 0.738 0.738 0.746         0.761 0.743        
Coupled Cluster CCD   0.749     0.746 0.738 0.738 0.746         0.760 0.742        
CCSD         0.746 0.738 0.738 0.746         0.761 0.743        
CCSD(T)         0.746 0.738 0.738 0.746     0.742   0.761 0.743        

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 0.731 0.731 0.732 0.732 0.731 0.731
density functional B1B95 0.743 0.743 0.741 0.741 0.743 0.743
B3LYP 0.743 0.743 0.742 0.742 0.743 0.743
Moller Plesset perturbation MP2 0.738 0.738 0.737 0.737 0.738 0.738
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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