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Comparison of experiment and theory for rDO

Species with coordinate rDO
Species Name
DO Hydroxyl-d
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 PM3 1 0.032
PM6 1 0.010
composite G3 1 0.011
G3B3 1 0.013
G4 1 0.005

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.044 1 0.016 1 0.016 1 0.003 2 0.011 1 0.015 1 0.015 1 0.020 1 0.018 1 0.018 1 0.020 1 0.017 1 0.012 1 0.019 1 0.020 1 0.015 1 0.018 1 0.019
ROHF   1 0.015 1 0.015   1 0.012 1 0.016 1 0.016 1 0.020         1 0.013 1 0.019        
density functional LSDA 1 0.084 1 0.057 1 0.057 1 0.037 1 0.021 1 0.018 1 0.019 1 0.017 1 0.015 1 0.015     1 0.023 1 0.015   1 0.020 1 0.016  
SVWN   1 0.057     1 0.021   1 0.019         1 0.016            
BLYP 1 0.098 1 0.064 1 0.064 1 0.041 2 0.023 1 0.022 1 0.022 1 0.020 1 0.017 1 0.018     1 0.026 1 0.016   1 0.021    
B1B95 1 0.077 1 0.043 1 0.043 1 0.023 1 0.008 1 0.007 1 0.007 1 0.004 1 0.002 1 0.003     1 0.010 1 0.001   1 0.005    
B3LYP 1 0.081 1 0.048 1 0.048 1 0.027 1 0.013 1 0.010 1 0.010 1 0.007   1 0.006 1 0.004 1 0.007 1 0.014 1 0.005 1 0.004 1 0.010 1 0.006 1 0.004
B3LYPultrafine         1 0.013                       1 0.004  
B3PW91   1 0.043 1 0.043 1 0.024 1 0.010 1 0.007 1 0.007 1 0.005   1 0.004     1 0.011 1 0.003   1 0.008    
mPW1PW91   1 0.041   1 0.021 1 0.008 1 0.005 1 0.005 1 0.002 1 0.001 1 0.002     1 0.009 1 0.001   1 0.005    
M06-2X     1 0.008   1 0.009                          
PBEPBE   1 0.059 1 0.059   1 0.022 1 0.018 1 0.018 1 0.016 1 0.014 1 0.015 1 0.013   1 0.023 1 0.014     1 0.015  
PBEPBEultrafine         1 0.022                          
PBE1PBE         1 0.009                          
HSEh1PBE   1 0.042     1 0.009   1 0.006             1 0.001        
TPSSh         1 0.014   1 0.011     1 0.007       1 0.006        
wB97X-D     1 0.030   1 0.006   1 0.004   1 0.000     1 0.001 1 0.004 1 0.001     1 0.000  
B97D3   1 0.041     1 0.015       1 0.008               1 0.008  
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
Moller Plesset perturbation MP2   1 0.036 1 0.036 1 0.021 2 0.009 1 0.002 1 0.004 2 0.003 1 0.003     1 0.001 1 0.005 1 0.002 1 0.004 1 0.005 1 0.000 1 0.003
MP2=FULL   1 0.036     1 0.009 1 0.002 1 0.003 1 0.003         1 0.005   1 0.005 1 0.005    
MP3         1 0.011   1 0.002                      
MP3=FULL         1 0.010   1 0.003                      
MP4   1 0.043     1 0.014     1 0.002           1 0.001        
B2PLYP         1 0.010                 1 0.000        
Configuration interaction CID         1 0.010     1 0.002           1 0.005        
CISD   1 0.043     1 0.011                 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.045 1 0.027   1 0.014 1 0.005 1 0.007 1 0.002         1 0.009 1 0.001        
QCISD(T)         1 0.015 1 0.006 1 0.008 1 0.003         1 0.010 1 0.002        
Coupled Cluster CCD   1 0.042     1 0.013 1 0.004 1 0.005 1 0.000         1 0.007 1 0.002        
CCSD         1 0.014 1 0.005 1 0.006 1 0.002         1 0.009 1 0.000        
CCSD(T)         1 0.015 1 0.006 1 0.007 1 0.003     1 0.001   1 0.010 1 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 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 0.002 1 0.008 1 0.000 1 0.011 1 0.001 1 0.001
density functional LSDA 1 0.047 1 0.030 1 0.044 1 0.027 1 0.042 1 0.042
B1B95 1 0.029 1 0.014        
B3LYP 1 0.034 1 0.019 1 0.030 1 0.015 1 0.032 1 0.032
Moller Plesset perturbation MP2 1 0.028 1 0.014 1 0.025 1 0.010 1 0.028 1 0.028
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.