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Comparison of experiment and theory for rMgO

Species with coordinate rMgO
Species Name
MgO magnesium oxide
MgOH magnesium 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 AM1 1 0.576
PM3 3 0.033
PM6 2 0.087
composite G2 3 0.006
G3 3 0.006
G3B3 2 0.037
G3MP2 1 0.002
G4 2 0.009
CBS-Q 3 0.002

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 3 0.026 3 0.036 3 0.036 3 0.034 5 0.020 3 0.007 2 0.011 3 0.001 3 0.002 3 0.017 3 0.019 2 0.023 3 0.001 2 0.007 3 0.018   3 0.013 3 0.017 1 0.006 1 0.033
ROHF   2 0.040 2 0.042   2 0.001 2 0.005 2 0.015 2 0.002                        
density functional LSDA 2 0.077 3 0.029 3 0.039 2 0.012 2 0.031 3 0.031 3 0.035 2 0.021 3 0.027 3 0.019     3 0.027 3 0.022   3 0.024        
SVWN   2 0.025     2 0.030   2 0.011         2 0.006                
BLYP 3 0.071 3 0.013 3 0.013 3 0.026 5 0.050 3 0.061 3 0.073 3 0.061 3 0.065 3 0.045           3 0.060        
B1B95 3 0.063 3 0.023 3 0.031 3 0.013 3 0.031 3 0.030 3 0.035 3 0.020 3 0.020 3 0.017     3 0.021 3 0.018   1 0.001     1 0.005 1 0.018
B3LYP 3 0.063 3 0.021 3 0.029 3 0.015 3 0.043 3 0.039 3 0.046 3 0.033 1 0.044 3 0.017 3 0.008 2 0.030 3 0.033   2 0.019   3 0.025 3 0.009 1 0.002 1 0.014
B3LYPultrafine         3 0.043                       2 0.009      
B3PW91 1 0.042 1 0.001 3 0.028 3 0.014 3 0.038 3 0.034 3 0.040 3 0.027 1 0.036 1 0.015           3 0.032        
mPW1PW91 1 0.038 3 0.023 1 0.035 3 0.013 3 0.035 3 0.031 3 0.036 3 0.022 3 0.024 3 0.019           3 0.029        
M06-2X     2 0.011   2 0.036                              
PBEPBE 1 0.058 3 0.014     3 0.060 3 0.057 3 0.067 3 0.056 3 0.061 3 0.044 3 0.042   3 0.057 3 0.050            
PBEPBEultrafine         3 0.060                              
PBE1PBE         2 0.032                              
HSEh1PBE   1 0.001     2 0.032   2 0.032             2 0.022            
TPSSh         2 0.007   2 0.019     2 0.008       2 0.007            
wB97X-D     2 0.025   2 0.012   2 0.014   2 0.008     2 0.008 2 0.014 2 0.013     2 0.013      
B97D3   2 0.011     2 0.023       2 0.026               2 0.017      
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 1 0.019 3 0.040 3 0.031 3 0.014 5 0.029 3 0.029 5 0.048 5 0.016 3 0.026 3 0.012   2 0.021 3 0.015 2 0.025 1 0.009 1 0.008 3 0.018 1 0.006 1 0.014 1 0.012
MP2=FULL 1 0.098 3 0.040     3 0.033 3 0.013 3 0.031 3 0.013 1 0.027       1 0.015 1 0.013 1 0.013 2 0.029 2 0.012   1 0.015 1 0.014
MP3         3 0.043   2 0.030                          
MP3=FULL         2 0.029   2 0.035                          
MP4         3 0.047     3 0.033           2 0.037            
B2PLYP         2 0.033   1 0.051             2 0.006            
B2PLYP=FULL   1 0.023     1 0.006   1 0.024                          
B2PLYP=FULLultrafine         1 0.052                              
Configuration interaction CID         3 0.024     3 0.013                        
CISD         3 0.028 2 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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   3 0.084     3 0.046   3 0.046 3 0.036 1 0.057       2 0.043 3 0.026            
QCISD(T)         3 0.044     3 0.034                        
Coupled Cluster CCD         3 0.032     3 0.024         2 0.027 1 0.021         1 0.036 1 0.015
CCSD         3 0.041     3 0.033                        
CCSD(T)   1 0.026     3 0.039 3 0.033 1 0.042 3 0.025 1 0.026   1 0.011     3 0.027     1 0.017   1 0.023 1 0.004
CCSD(T)=FULL         1 0.019               1 0.026 1 0.005         1 0.020 1 0.006
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-pCVDZ cc-pCVTZ

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 3 0.063 3 0.016 3 0.037 3 0.003 3 0.016 3 0.037
density functional B1B95 3 0.042 2 0.026        
B3LYP 3 0.048 3 0.046 3 0.023 3 0.033 3 0.006 3 0.019
Moller Plesset perturbation MP2 3 0.045 3 0.026 3 0.014 3 0.014 3 0.012 3 0.015
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.