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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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 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 daug-cc-pVTZ
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 1 0.018
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    
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 0.042   1 0.009           1 0.001                
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 2 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 0.012   1 0.008   1 0.007 1 0.011   1 0.007     1 0.010   1 0.010
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 daug-cc-pVTZ
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          
B2PLYP=FULLultrafine         1 0.010               1 0.009 1 0.001     1 0.002    
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 daug-cc-pVTZ
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 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 1 0.002 1 0.008 1 0.000 1 0.011 1 0.001 1 0.001     1 0.019
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     1 0.003
PBEPBE                 1 0.011
Moller Plesset perturbation MP2 1 0.028 1 0.014 1 0.025 1 0.010 1 0.028 1 0.028     1 0.003
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.