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Comparison of experiment and theory for rDF

Species with coordinate rDF
Species Name
DF Hydrofluoric acid-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 0.020
PM6 1 0.048
composite G2 1 0.006
G3 1 0.006
G3B3 1 0.016
G4 1 0.002
CBS-Q 1 0.013
molecular mechanics DREIDING 1 0.014

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 0.038 1 0.020 1 0.020 1 0.003 2 0.006 1 0.017 1 0.015 1 0.020 1 0.021 1 0.021 1 0.020 1 0.017 1 0.016 1 0.019 1 0.020 1 0.017 1 0.018 1 0.020
density functional LSDA 1 0.080 1 0.057 1 0.057 1 0.039 1 0.022 1 0.015 1 0.019 1 0.016 1 0.010 1 0.009     1 0.017 1 0.013   1 0.017 1 0.015  
SVWN   1 0.057     1 0.022   1 0.019         1 0.015            
BLYP 1 0.095 1 0.066 1 0.066 1 0.045 2 0.026 1 0.019 1 0.022 1 0.019 1 0.013 1 0.013     1 0.021 1 0.016   1 0.019    
B1B95 1 0.072 1 0.045 1 0.045 1 0.027 1 0.012 1 0.012 1 0.006 1 0.003 1 0.001 1 0.002     1 0.005 1 0.001   1 0.004 1 0.003  
B3LYP 1 0.078 1 0.052 1 0.052 1 0.032 1 0.016 1 0.008 1 0.010 1 0.007 1 0.003 1 0.002 1 0.005 1 0.007 1 0.010 1 0.005 1 0.004 1 0.008 1 0.007 1 0.005
B3LYPultrafine         1 0.016                       1 0.006  
B3PW91 1 0.074 1 0.046 1 0.046 1 0.028 1 0.013 1 0.005 1 0.007 1 0.004 1 0.000 1 0.001     1 0.007 1 0.002   1 0.006    
mPW1PW91 1 0.070 1 0.044 1 0.044 1 0.026 1 0.011 1 0.003 1 0.005 1 0.002 1 0.002 1 0.003     1 0.005 1 0.000   1 0.004 1 0.002  
M06-2X     1 0.011   1 0.012                          
PBEPBE 1 0.088 1 0.061 1 0.061 1 0.041 1 0.024 1 0.015 1 0.018 1 0.016 1 0.010 1 0.010 1 0.013   1 0.018 1 0.013   1 0.017 1 0.015  
PBEPBEultrafine         1 0.024                          
PBE1PBE         1 0.012                          
HSEh1PBE   1 0.045     1 0.012   1 0.006             1 0.001        
TPSSh         1 0.016   1 0.011     1 0.004       1 0.006        
wB97X-D     1 0.035   1 0.009   1 0.004   1 0.003     1 0.000 1 0.004 1 0.001     1 0.001  
B97D3   1 0.044     1 0.016       1 0.004               1 0.007  
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 0.058 1 0.042 1 0.042 1 0.030 2 0.016 1 0.004 1 0.009 2 0.000 1 0.005 1 0.003   1 0.004 1 0.002 1 0.001 1 0.000 1 0.007 1 0.004 1 0.001
MP2=FULL 1 0.058 1 0.042 1 0.042 1 0.030 1 0.017 1 0.003 1 0.009 1 0.000 1 0.005 1 0.004     1 0.002 1 0.001 1 0.001 1 0.007 2 0.003 1 0.000
MP3         1 0.015   1 0.001                      
MP3=FULL         1 0.014   1 0.003                      
MP4   1 0.045     1 0.018     1 0.001 1 0.004         1 0.001        
B2PLYP         1 0.015                 1 0.002        
Configuration interaction CID   1 0.041 1 0.041 1 0.027 1 0.014     1 0.004           1 0.006        
CISD   1 0.043 1 0.043 1 0.028 1 0.014     1 0.003           1 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1 0.045 1 0.045 1 0.031 1 0.017 1 0.003 1 0.007 1 0.000 1 0.006 1 0.005     1 0.002 1 0.002   1 0.005 1 0.001  
QCISD(T)         1 0.018 1 0.004 1 0.008 1 0.001         1 0.003 1 0.000        
Coupled Cluster CCD   1 0.043 1 0.043 1 0.029 1 0.016 1 0.002 1 0.006 1 0.002 1 0.007 1 0.005     1 0.000 1 0.003   1 0.004 1 0.000  
CCSD           1 0.003 1 0.007 1 0.001                    
CCSD(T)         1 0.018 1 0.004 1 0.008 1 0.001     1 0.000   1 0.003 1 0.000 1 0.001 1 0.007 1 0.004 1 0.000
CCSD(T)=FULL         1 0.018               1 0.002 1 0.001 1 0.002 1 0.007 1 0.002 1 0.001
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 0.004 1 0.007 1 0.001 1 0.011 1 0.002 1 0.002
density functional B1B95 1 0.027 1 0.012 1 0.022 1 0.008 1 0.027 1 0.027
B3LYP 1 0.033 1 0.017 1 0.028 1 0.013 1 0.031 1 0.031
Moller Plesset perturbation MP2 1 0.033 1 0.019 1 0.028 1 0.014 1 0.032 1 0.032
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.