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Comparison of experiment and theory for rNaO

Species with coordinate rNaO
Species Name
NaOH sodium hydroxide
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 0.011
composite G2 1 0.029
G3 1 0.029
G3B3 1 0.028
G4 1 0.034
CBS-Q 1 0.031

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 1 0.092 1 0.081 1 0.094 1 0.040 2 0.029 1 0.030 1 0.003 1 0.026 1 0.024 1 0.028 1 0.008 1 0.003 1 0.019 1 0.029   1 0.005   1 0.001 1 0.001
density functional LSDA 1 0.089 1 0.099 1 0.120 1 0.066 1 0.008 1 0.007 1 0.029 1 0.010 1 0.004 1 0.029       1 0.039 1 0.013   1 0.024    
BLYP 1 0.056 1 0.023 1 0.083 1 0.017 2 0.047 1 0.062 1 0.014 1 0.056 1 0.062 1 0.036             1 0.059    
B1B95 1 0.075   1 0.094 1 0.039 1 0.014 1 0.019   1 0.022 1 0.021 1 0.029       1 0.032          
B3LYP 1 0.072 1 0.078 1 0.097 1 0.043 1 0.028 1 0.027 1 0.001 1 0.002   1 0.035 1 0.009 1 0.004 1 0.020 1 0.037   1 0.005   1 0.008 1 0.001
B3LYPultrafine         1 0.028                         1 0.008  
B3PW91   1 0.072 1 0.091 1 0.040 1 0.021 1 0.020 1 0.004 1 0.024   1 0.030             1 0.007    
mPW1PW91   1 0.078   1 0.044 1 0.013 1 0.034 1 0.000 1 0.028 1 0.027 1 0.034             1 0.003    
M06-2X     1 0.104   1 0.042                            
PBEPBE   1 0.063     1 0.057 1 0.056 1 0.012 1 0.046 1 0.054 1 0.034 1 0.001   1 0.015 1 0.037 1 0.061        
PBEPBEultrafine         1 0.055                            
PBE1PBE         1 0.035                            
HSEh1PBE   1 0.080     1 0.035   1 0.002               1 0.011        
TPSSh         1 0.029   1 0.006     1 0.030         1 0.012        
wB97X-D     1 0.072   1 0.029   1 0.004   1 0.022     1 0.006   1 0.004 1 0.009     1 0.003  
B97D3   1 0.041     1 0.015   1 0.005   1 0.009   1 0.000       1 0.001     1 0.028  
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
Moller Plesset perturbation MP2   1 0.069 1 0.085 1 0.027 2 0.017 1 0.017 1 0.032 2 0.018 1 0.012 1 0.012 1 0.023 1 0.018 1 0.002 1 0.018       1 0.037  
MP2=FULL   1 0.073     1 0.029 1 0.029 1 0.001 1 0.023                 1 0.001    
MP3         1 0.021   1 0.023                        
MP3=FULL         1 0.032   1 0.017                        
MP4         1 0.012     1 0.013             1 0.017        
B2PLYP         1 0.030                   1 0.010        
Configuration interaction CID         1 0.020     1 0.020                      
CISD         1 0.019                            
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
Quadratic configuration interaction QCISD   1 0.062     1 0.015   1 0.029 1 0.015 1 0.012         1 0.015 1 0.013        
QCISD(T)         1 0.015     1 0.015                      
Coupled Cluster CCD         1 0.019     1 0.019           1 0.018          
CCSD         1 0.016     1 0.017                      
CCSD(T)         1 0.015 1 0.016 1 0.028 1 0.015                      
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

rms differences (calculated - experiment) in Å
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         1 0.034 1 0.029 1 0.045 1 0.032 1 0.006 1 0.028
density functional B1B95         1 0.025 1 0.024        
B3LYP         1 0.027 1 0.027 1 0.030 1 0.016 1 0.010 1 0.034
Moller Plesset perturbation MP2         1 0.039 1 0.034 1 0.030 1 0.021 1 0.003 1 0.013
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.