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 rDH

Species with coordinate rDH
Species Name
HD Deuterium hydride
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 0.065
PM3 1 0.042
PM6 1 0.023
composite G2 1 0.011
G3 1 0.011
G3B3 1 0.001
G4 1 0.001
CBS-Q 1 0.011
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 0.029 1 0.007 1 0.007 1 0.011 2 0.011 1 0.009 1 0.009 1 0.010 1 0.006 1 0.009 1 0.007 1 0.006 1 0.007 1 0.007 1 0.008 1 0.007 1 0.007 1 0.008 1 0.007
density functional LSDA 1 0.006 1 0.025 1 0.025 1 0.022 1 0.022 1 0.022 1 0.022 1 0.023 1 0.024 1 0.022 1 0.023   1 0.038 1 0.023   1 0.038 1 0.023    
BLYP 1 0.008 1 0.009 1 0.009 1 0.007 2 0.010 1 0.006 1 0.006 1 0.005 1 0.007 1 0.006     1 0.026 1 0.005   1 0.025      
B1B95 1 0.013 1 0.004 1 0.004 1 0.000 1 0.000 1 0.000 1 0.000 1 0.002 1 0.002 1 0.000     1 0.019 1 0.000   1 0.017      
B3LYP 1 0.013 1 0.005 1 0.005 1 0.001 1 0.001 1 0.001 1 0.001 1 0.000 1 0.003 1 0.001 1 0.001 1 0.003 1 0.020 1 0.001 1 0.000   1 0.001 1 0.000  
B3LYPultrafine         1 0.001                       1 0.001    
B3PW91 1 0.013 1 0.006 1 0.006 1 0.002 1 0.002 1 0.002 1 0.002 1 0.002 1 0.004 1 0.002     1 0.019 1 0.003   1 0.019      
mPW1PW91 1 0.014 1 0.004 1 0.004 1 0.000 1 0.000 1 0.000 1 0.000 1 0.001 1 0.003 1 0.000     1 0.018 1 0.002   1 0.017      
M06-2X     1 0.000   1 0.005           1 0.003                
PBEPBE 1 0.007 1 0.012 1 0.012   1 0.009 1 0.009 1 0.009 1 0.009 1 0.010 1 0.009 2 0.009   1 0.028 1 0.009   1 0.027 1 0.009    
PBEPBEultrafine         1 0.009                            
PBE1PBE         1 0.002                            
HSEh1PBE   1 0.006     1 0.002   1 0.003             1 0.004          
TPSSh         1 0.017   1 0.017     1 0.017       1 0.017          
wB97X-D     1 0.011   1 0.016   1 0.015   1 0.015     1 0.015 1 0.015 1 0.016     1 0.016    
B97D3   1 0.011     1 0.015   1 0.015   1 0.016   1 0.017 1 0.004   1 0.016     1 0.004   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
Moller Plesset perturbation MP2 1 0.018 1 0.000 1 0.000 1 0.004 2 0.012 1 0.008 1 0.008 2 0.015 1 0.003 1 0.008   1 0.004 1 0.013 1 0.004 1 0.005 1 0.014 1 0.004 1 0.005  
MP2=FULL   1 0.000     1 0.004 1 0.008 1 0.008   1 0.003           1 0.005 1 0.014      
MP3         1 0.000   1 0.018                        
MP3=FULL         1 0.015   1 0.018                        
MP4   1 0.006     1 0.003     1 0.003           1 0.000          
B2PLYP         1 0.002                 1 0.018          
B2PLYP=FULLultrafine         1 0.002               1 0.017 1 0.001     1 0.001    
Configuration interaction CID         1 0.004     1 0.005           1 0.001          
CISD   1 0.008     1 0.005                 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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.008 1 0.008 1 0.005 1 0.005 1 0.003 1 0.003 1 0.005         1 0.019 1 0.001          
QCISD(T)         1 0.005 1 0.003 1 0.003 1 0.005         1 0.019 1 0.001          
Coupled Cluster CCD   1 0.008     1 0.004 1 0.004 1 0.004 1 0.005         1 0.019 1 0.001          
CCSD         1 0.005                            
CCSD(T)         1 0.005 1 0.003 1 0.003 1 0.005     1 0.001   1 0.019 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 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 0.010 1 0.010 1 0.010 1 0.010 1 0.010 1 0.010     1 0.019
density functional LSDA 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023 1 0.023      
B1B95 1 0.001 1 0.001 1 0.000 1 0.000 1 0.001 1 0.001      
B3LYP 1 0.002 1 0.002 1 0.000 1 0.000 1 0.002 1 0.002     1 0.017
PBEPBE                 1 0.013
Moller Plesset perturbation MP2 1 0.003 1 0.003 1 0.004 1 0.004 1 0.003 1 0.003     1 0.019
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.