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Average Bond Length Differences by Model Chemistry

The following tables list the average bond length differences (theory - experiment) for various model chemistries. Only averages with more than 100 bond lengths are displayed.
Bond lengths in Å.
Click on an entry for the list of molecules and bonds.
Methods with predefined basis sets
composite G2 0.011
G3 0.019
G3B3 0.011
G4 0.003
CBS-Q 0.032

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF 0.014 0.037 0.003 0.029 -0.005 -0.005 0.004 -0.006 -0.006 -0.011 -0.013 -0.002 -0.011 -0.001 -0.012 -0.010 -0.001 -0.007 -0.010 -0.008
density functional LSDA 0.025 0.037 0.012 0.051 0.008 0.007 0.010 0.006 0.004 -0.002   0.014   0.015 0.001   0.014 0.006    
BLYP 0.048 0.060 0.035 0.060 0.023 0.025 0.029 0.025 0.024 0.018   0.037   0.031 0.019   0.029      
B1B95 0.025 0.011 0.010 0.035 0.003 0.003 0.004 0.002 0.001 -0.003   0.011   0.008 -0.004   0.007 -0.002    
B3LYP 0.034 0.042 0.017 0.043 0.012 0.010 0.013 0.009 0.012 0.003 0.000 0.013 0.003 0.016 0.010 0.005 0.017 0.004 0.005 0.011
B3LYPultrafine   0.050     0.011 0.013 0.012 0.013       0.018   0.020 0.004   0.021 0.003    
B3PW91 0.029 0.040 0.014 0.040 0.007 0.006 0.010 0.006 0.008 -0.000   0.016   0.012 0.002   0.011 0.001    
mPW1PW91 0.020 0.037 0.017 0.036 0.005 0.004 0.006 0.002 0.002 -0.002   0.013   0.009 -0.001   0.009 0.004    
M06-2X 0.012 0.045 0.009 0.044 0.002 0.006 0.007 0.004 0.003 -0.003   0.009   0.012 -0.002   0.011 -0.002    
PBEPBE 0.046 0.053 0.037 0.065 0.020 0.019 0.022 0.018 0.017 0.011 0.009 0.030 0.009 0.024 0.013   0.033 0.024    
PBEPBEultrafine   0.060     0.019 0.022 0.025 0.022       0.028   0.030 0.017   0.030 0.019    
PBE1PBE 0.024   0.016 0.051 0.004 0.011 0.011 0.008 0.007 0.002   0.013   0.015 0.002   0.015 0.004    
HSEh1PBE 0.020 0.047 0.016 0.051 0.005 0.010 0.005 0.009 0.007 0.002   0.014   0.016 0.011   0.016 0.004    
TPSSh   0.058 0.031 0.057 0.009 0.016 0.010 0.014   0.004   0.020   0.021 0.003   0.021 0.010    
wB97X-D     0.010   0.004   0.006   0.002     0.006   0.006 -0.002     -0.002    
B97D3   0.038     0.016   0.017   0.013   0.007       0.009     0.012    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.025 0.050 0.020 0.055 0.031 0.007 0.011 0.026 0.006 0.013   0.010 0.000 0.016 0.000 0.003 0.021 0.011 0.002 0.002
MP2=FULL 0.022 0.053 0.025 0.064 0.008 0.005 0.009 0.006 0.008 0.012   0.015   0.016 -0.004 -0.008 0.025 0.017 -0.019 -0.004
MP3         0.008   0.004         0.009   0.017 0.000          
MP3=FULL         0.006   0.004         0.009   0.016 -0.005          
MP4   0.067     0.028     0.014 0.018     0.020   0.029 0.012   0.032 0.013    
MP4=FULL   0.067     0.023       0.013         0.027 0.005   0.028 0.003    
B2PLYP 0.027 0.055 0.022 0.058 0.008 0.013 0.016 0.012 0.011 0.003   0.016   0.020 0.003   0.021 0.004    
B2PLYP=FULL 0.027 0.051 0.021 0.057 0.014 0.012 0.014 0.011 0.010 0.004   0.016   0.019 0.005   0.020 0.005    
B2PLYP=FULLultrafine         0.007                              
Configuration interaction CID   0.051 0.019 0.057 0.004     0.003                        
CISD   0.054 0.023 0.061 0.005     0.005                        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.063 0.032 0.066 0.014 0.014 0.015 0.011 0.010 0.004   0.018   0.022 0.005   0.028 0.003    
QCISD(T)         0.039     0.019       0.020   0.029 0.010   0.032 0.012    
Coupled Cluster CCD   0.056 0.025 0.059 0.011 0.009 0.013 0.008 0.007 0.000   0.012   0.017 0.001   0.023 0.002    
CCSD         0.024     0.029   0.001   0.016   0.024 0.001   0.025 0.002    
CCSD=FULL         0.012         -0.004   0.014   0.021 -0.004   0.021 -0.005    
CCSD(T)         0.019 0.028 0.021 0.019 0.015     0.019   0.028 0.010   0.032 0.013    
CCSD(T)=FULL         0.022             0.018   0.026 0.005   0.027 0.002    
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.042 0.004 0.037 -0.002 0.034 0.033
density functional B1B95         0.045 0.018        
B3LYP         0.060 0.024 0.054 0.018 0.050 0.047
Moller Plesset perturbation MP2         0.070 0.024 0.064 0.017 0.060 0.058
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.