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Comparison of experiment and theory for rDD

Species with coordinate rDD
Species Name
D2 Deuterium diatomic
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 0.043
PM6 1 0.022
composite G3 1 0.012
G3B3 1 0.001
G4 1 0.001

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
hartree fock HF 1 0.029 1 0.007 1 0.007 1 0.012 2 0.012 1 0.009 1 0.009 1 0.010 1 0.006 1 0.009 1 0.007 1 0.006 1 0.006 1 0.007 1 0.008 1 0.007 1 0.007 1 0.008
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 0.022 1 0.024 1 0.022 1 0.022   1 0.038 1 0.023   1 0.038 1 0.023  
SVWN   1 0.025     1 0.022   1 0.022         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 0.014 1 0.004 1 0.004 1 0.000 1 0.001 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 0.002 1 0.020 1 0.001 1 0.000 1 0.019 1 0.001 1 0.000
B3LYPultrafine         1 0.001                       1 0.001  
B3PW91 1 0.013 1 0.006 1 0.006 1 0.001 1 0.001 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 0.017   1 0.005                          
PBEPBE 1 0.007 1 0.012 1 0.012 1 0.009 1 0.009 1 0.009 1 0.009 1 0.009 1 0.010 1 0.008 1 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 0.002             1 0.004        
TPSSh         1 0.018   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 0.016               1 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
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 0.005 1 0.005 1 0.013 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 0.013    
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        
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
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 1 0.003 1 0.003 1 0.005         1 0.019 1 0.001        
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

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 1 0.011 1 0.011 1 0.010 1 0.010 1 0.011 1 0.011
density functional 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
Moller Plesset perturbation MP2 1 0.003 1 0.003 1 0.004 1 0.004 1 0.003 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.