National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

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 daug-cc-pVTZ
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 2 0.016
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          
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 0.031 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 0.033   2 0.036           2 0.025                    
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 4 0.036   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 0.025   2 0.026   2 0.013 2 0.070   2 0.022     2 0.046       2 0.067
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 daug-cc-pVTZ
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         3 0.031               2 0.024 2 0.022     2 0.008        
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 daug-cc-pVTZ
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 daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 3 0.063 3 0.016 3 0.037 3 0.003 3 0.016 3 0.037     2 0.017
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     2 0.009
PBEPBE                 2 0.010
Moller Plesset perturbation MP2 3 0.045 3 0.026 3 0.014 3 0.014 3 0.012 3 0.015     2 0.009
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.