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Comparison of experiment and theory for rHAr

Species with coordinate rHAr
Species Name
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical PM6 1 0.026
composite G2 1 0.026
G3 1 0.026
G3B3 1 0.002
G4 1 0.003
CBS-Q 1 0.026

rms differences (calculated - experiment) 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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.056 1 0.022 1 0.022 1 0.018 2 0.026 1 0.025 1 0.023 1 0.014 1 0.016 1 0.022 1 0.011 1 0.010 1 0.019 1 0.020 1 0.008 1 0.018 1 0.020
ROHF 1 0.056 1 0.022 1 0.022 1 0.018 1 0.026 1 0.025 1 0.023 1 0.014 1 0.016 1 0.022   1 0.010 1 0.019   1 0.008 1 0.018  
density functional LSDA 1 0.092 1 0.062 1 0.016 1 0.058 1 0.013 1 0.011 1 0.012 1 0.023 1 0.017 1 0.011   1 0.025 1 0.014   1 0.026 1 0.014  
SVWN   1 0.062     1 0.013   1 0.012       1 0.020            
BLYP 1 0.100 1 0.061 1 0.017 1 0.060 2 0.106 1 0.012 1 0.014 1 0.024 1 0.017 1 0.012   1 0.027 1 0.013        
B1B95 1 0.085 1 0.002 1 0.002 1 0.038 1 0.005 1 0.007 1 0.005 1 0.004 1 0.001 1 0.005   1 0.008 1 0.003 1 0.005 1 0.009 2 0.106  
B3LYP 1 0.088 1 0.048 1 0.004 1 0.046 1 0.002 1 0.000 1 0.002 1 0.011 1 0.006 1 0.001 1 0.009 1 0.015 1 0.002 1 0.001 1 0.015 1 0.003 1 0.001
B3LYPultrafine         1 0.002                     1 0.002  
B3PW91 1 0.085 1 0.041 1 0.002 1 0.038 1 0.004 1 0.006 1 0.004 1 0.006 1 0.001 1 0.005   1 0.009 1 0.002        
mPW1PW91 1 0.081 1 0.037 1 0.005 1 0.035 1 0.008 1 0.009 1 0.007 1 0.003 1 0.002 1 0.007   1 0.006 1 0.004        
M06-2X     1 0.149   1 0.001                        
PBEPBE 1 0.095 1 0.054 1 0.011 1 0.052 1 0.008 1 0.006 1 0.007 1 0.018 1 0.012 1 0.007   1 0.020 1 0.008 1 0.007     1 0.008
PBE1PBE         1 0.006                        
HSEh1PBE   1 0.039     1 0.006   1 0.006           1 0.003        
TPSSh         1 0.149   1 0.149     1 0.149     1 0.149        
wB97X-D     1 0.149   1 0.149   1 0.149   1 0.149   1 0.149 1 0.149 1 0.149     1 0.149  
B97D3   1 0.156     1 0.149       1 0.149             1 0.149  
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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 1 0.064 1 0.041 1 0.009 1 0.036 3 0.122 1 0.023 1 0.022 2 0.106 1 0.014 1 0.011 1 0.007 1 0.003 2 0.106 1 0.012 1 0.003 2 0.106 1 0.011
MP2=FULL 1 0.064 1 0.041 1 0.009 1 0.036 2 0.106 1 0.025 1 0.023 1 0.002 1 0.014 1 0.013   1 0.004 2 0.106 1 0.014     1 0.013
ROMP2 1 0.064 1 0.041 1 0.009 1 0.036 1 0.012 1 0.023 1 0.022 1 0.002 1 0.014 1 0.011   1 0.003 1 0.012   1 0.003 1 0.011  
MP3         1 0.012   1 0.149                    
MP3=FULL         1 0.149   1 0.149                    
MP4   1 0.044     1 0.011       1 0.014       1 0.012        
B2PLYP         1 0.005               1 0.149        
Configuration interaction CID   1 0.040 1 0.011 1 0.035 1 0.014     1 0.004                  
CISD   1 0.043 1 0.010 1 0.039 1 0.013     1 0.004                  
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-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.045 1 0.008 1 0.040 1 0.011 1 0.023 1 0.022 1 0.001 1 0.014 1 0.011   1 0.003 1 0.013        
QCISD(T)         1 0.010             1 0.002 1 0.011   1 0.004 1 0.010  
Coupled Cluster CCD   1 0.041 1 0.009 1 0.036 2 0.106 1 0.024 1 0.023 1 0.002 1 0.015 1 0.012   1 0.004 1 0.014   1 0.001 1 0.013  
CCSD(T)         1 0.010             1 0.002 1 0.011 1 0.010 1 0.004 1 0.010 1 0.010
CCSD(T)=FULL         1 0.010                 1 0.012     1 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 1 0.022   1 0.035   1 0.024 1 0.020
density functional B3LYP 1 0.054   1 0.064   1 0.053 1 0.047
Moller Plesset perturbation MP2 1 0.037   1 0.052   1 0.038 1 0.038
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.