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Comparison of experiment and theory for rDCl

Species with coordinate rDCl
Species Name
DCl Hydrochloric acid-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 0.007
PM6 1 0.023
composite G3 1 0.008
G3B3 1 0.015
G4 1 0.009

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 0.039 1 0.019 1 0.007 1 0.021 2 0.008 1 0.009 1 0.008 1 0.003 1 0.004 1 0.009 1 0.011 1 0.002 1 0.003 1 0.007 1 0.009 1 0.003 1 0.007 1 0.009
density functional LSDA 1 0.070 1 0.052 1 0.022 1 0.055 1 0.023 1 0.019 1 0.020 1 0.026 1 0.020 1 0.017     1 0.029 1 0.017   1 0.029 1 0.017  
SVWN   1 0.052     1 0.023   1 0.020         1 0.022            
BLYP 1 0.080 1 0.054 1 0.026 1 0.059 2 0.026 1 0.023 1 0.023 1 0.029 1 0.022 1 0.019     1 0.033 1 0.019   1 0.031    
B1B95 1 0.063 1 0.035 1 0.008 1 0.039 1 0.007 1 0.005 1 0.006 1 0.012 1 0.006 1 0.004     1 0.016 1 0.003   1 0.013    
B3LYP 1 0.067 1 0.042 1 0.014 1 0.046 1 0.015 1 0.012 1 0.012 1 0.018   1 0.009 1 0.005 1 0.015 1 0.022 1 0.009 1 0.007 1 0.020 1 0.009 1 0.007
B3LYPultrafine         1 0.015                       1 0.009  
B3PW91   1 0.039 1 0.011 1 0.042 1 0.011 1 0.008 1 0.008 1 0.015   1 0.006     1 0.018 1 0.007   1 0.018    
mPW1PW91   1 0.036 1 0.008 1 0.038 1 0.008 1 0.005 1 0.006 1 0.012 1 0.007 1 0.004     1 0.016 1 0.005   1 0.015    
M06-2X     1 0.009   1 0.008                          
PBEPBE 1 0.075 1 0.050 1 0.021 1 0.054 1 0.022 1 0.018 1 0.019 1 0.025 1 0.019 1 0.016 1 0.013   1 0.028 1 0.016   1 0.027 1 0.017  
PBEPBEultrafine         1 0.022                          
PBE1PBE         1 0.009                          
HSEh1PBE   1 0.037     1 0.009   1 0.007             1 0.006        
TPSSh         1 0.012   1 0.010     1 0.007       1 0.008        
wB97X-D     1 0.010   1 0.010   1 0.008   1 0.008     1 0.011 1 0.008 1 0.006     1 0.006  
B97D3   1 0.038     1 0.015       1 0.011               1 0.009  
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 0.039 1 0.004 1 0.043 2 0.006 1 0.005 1 0.005 2 0.009 1 0.001 1 0.000   1 0.002 1 0.011 1 0.001 1 0.002 1 0.013 1 0.000  
MP2=FULL   1 0.040     1 0.005 1 0.006 1 0.006 1 0.010         1 0.009   1 0.004 1 0.012    
MP3         1 0.008   1 0.004                      
MP3=FULL         1 0.009   1 0.005                      
MP4   1 0.046     1 0.011     1 0.016           1 0.002        
B2PLYP         1 0.009                 1 0.004        
Configuration interaction CID         1 0.008     1 0.011           1 0.002        
CISD   1 0.046     1 0.008                 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
Quadratic configuration interaction QCISD   1 0.048 1 0.052   1 0.011 1 0.002 1 0.001 1 0.015         1 0.014 1 0.001        
QCISD(T)         1 0.013 1 0.001 1 0.000 1 0.017         1 0.016 1 0.003        
Coupled Cluster CCD   1 0.047     1 0.010 1 0.003 1 0.002 1 0.014         1 0.013 1 0.000        
CCSD         1 0.011 1 0.002 1 0.001 1 0.015         1 0.015 1 0.001        
CCSD(T)         1 0.013 1 0.001 1 0.000 1 0.017     1 0.002   1 0.016 1 0.003        
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 0.025 1 0.001 1 0.032 1 0.002 1 0.014 1 0.021
density functional B1B95 1 0.050 1 0.022 1 0.055 1 0.022 1 0.038 1 0.037
B3LYP 1 0.053 1 0.024 1 0.058 1 0.024 1 0.040 1 0.044
Moller Plesset perturbation MP2 1 0.047 1 0.015 1 0.053 1 0.015 1 0.032 1 0.040
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.