National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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IVData comparisons
VCost comparisons
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XIIGeometries
XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.8.

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 0.013
G3 0.021
G3B3 0.011
G4 0.004
CBS-Q 0.034

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 cc-pV(T+d)Z
hartree fock HF 0.011 0.036 0.003 0.028 -0.005 -0.005 0.006 -0.006 -0.006 -0.010 -0.013 -0.002 -0.000 -0.011 -0.012 -0.000 -0.006 -0.011 -0.011
density functional LSDA 0.023 0.029 0.011 0.037 0.006 0.005 0.008 0.004 0.003 -0.002     0.012 0.000   0.012 0.010    
SVWN   0.038     0.006   0.008         0.004              
BLYP 0.045 0.058 0.034 0.057 0.031 0.025 0.028 0.026 0.024 0.017     0.031 0.020   0.026      
B1B95 0.023 0.029 0.010 0.035 0.003 0.003 0.005 0.003 0.002 -0.003     0.009 -0.003   0.008 -0.000    
B3LYP 0.032 0.041 0.017 0.042 0.012 0.010 0.013 0.010 0.014 0.003 -0.000 0.012 0.016 0.010 0.003 0.018 0.005 0.003  
B3LYPultrafine         0.011   0.013             0.005     0.004    
B3PW91 0.026 0.039 0.014 0.038 0.007 0.006 0.010 0.006 0.010 0.000     0.012 0.003   0.010 0.001    
mPW1PW91 0.015 0.036 0.018 0.034 0.005 0.004 0.006 0.003 0.002 -0.002     0.010 0.000   0.010 0.010    
M06-2X 0.001 0.051 0.007 0.051 0.002 0.010 0.012 0.009 0.008 -0.002     0.017 -0.000     0.000    
PBEPBE 0.043 0.051 0.040 0.066 0.019 0.018 0.021 0.018 0.017 0.011 0.008   0.024 0.013   0.040 0.027    
PBEPBEultrafine         0.018                            
PBE1PBE   0.031 0.019   0.005     0.014                      
HSEh1PBE 0.009 0.029 0.019 0.058 0.005 0.016 0.004 0.014 0.013 0.007     0.022 -0.004          
TPSSh         0.010   0.011     0.004       0.005          
wB97X-D     0.011   0.005       0.003         0.001     -0.000    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 0.021 0.047 0.020 0.051 0.011 0.006 0.010 0.007 0.006 -0.000   0.010 0.017 0.002 0.002 0.023 0.003 0.002 0.002
MP2=FULL 0.016 0.051 0.026 0.060 0.008 0.005 0.009 0.006 0.009 -0.006     0.017 -0.001 -0.009 0.030 -0.003   -0.003
MP3         0.008   0.005                        
MP3=FULL         0.007   0.006                        
MP4   0.071     0.030     0.015 0.019         0.016          
B2PLYP         0.009         0.004       0.005     0.006    
B2PLYP=FULLultrafine         0.004                            
Configuration interaction CID   0.054 0.022 0.062 0.004     0.006                      
CISD   0.057 0.028 0.066 0.005     0.009                      
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.063 0.035 0.069 0.014 0.015 0.017 0.012 0.010 0.005     0.023 0.007     0.006    
QCISD(T)         0.044     0.018         0.034 0.015   0.037 0.012    
Coupled Cluster CCD   0.058 0.027 0.060 0.011 0.009 0.014 0.010 0.009 0.001     0.019 0.005   0.030 0.006    
CCSD         0.026     0.028   0.001     0.030 0.003     0.004    
CCSD=FULL         0.013         -0.004       -0.001     -0.003    
CCSD(T)         0.021 0.028   0.017         0.033 0.013   0.036 0.013    
CCSD(T)=FULL         0.027               0.033 0.010   0.032      
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 cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.041 0.006 0.036 -0.000 0.033 0.033
density functional B1B95 0.045 0.017        
B3LYP 0.059 0.025 0.053 0.019 0.048 0.046
Moller Plesset perturbation MP2 0.070 0.025 0.063 0.017 0.059 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.