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Comparison of experiment and theory for rSD

Species with coordinate rSD
Species Name
DS Mercapto-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 0.044
PM6 1 0.001
composite G3 1 0.011
G3B3 1 0.014
G4 1 0.010
molecular mechanics DREIDING 1 0.019

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-pV(T+d)Z
hartree fock HF 1 0.003 1 0.018 1 0.010 1 0.020 2 0.011 1 0.010 1 0.009 1 0.005 1 0.005 1 0.009 1 0.011 1 0.003 1 0.002 1 0.008 1 0.010 1 0.002 1 0.008 1 0.010 1 0.010
ROHF   1 0.010 1 0.010   1 0.010 1 0.009 1 0.009 1 0.005         1 0.003 1 0.007         1 0.011
density functional LSDA 1 0.030 1 0.053 1 0.023 1 0.058 1 0.025 1 0.023 1 0.023 1 0.026 1 0.022 1 0.019     1 0.031 1 0.019   1 0.030 1 0.019    
SVWN   1 0.053         1 0.023         1 0.024              
BLYP 1 0.041 1 0.055 1 0.025 1 0.061 2 0.028 1 0.025 1 0.025 1 0.029 1 0.024 1 0.020     1 0.035 1 0.020   1 0.032      
B1B95 1 0.023 1 0.035 1 0.007 1 0.040 1 0.007 1 0.007 1 0.007 1 0.011 1 0.007 1 0.004     1 0.017 1 0.003   1 0.014 1 0.004    
B3LYP 1 0.028 1 0.042 1 0.013 1 0.047 1 0.014 1 0.013 1 0.013 1 0.017   1 0.010 1 0.005 1 0.015 1 0.023 1 0.009 1 0.007 1 0.022 1 0.008 1 0.007 1 0.006
B3LYPultrafine         1 0.014                       1 0.009    
B3PW91 1 0.025 1 0.040 1 0.011 1 0.043 1 0.012 1 0.010 1 0.010 1 0.015   1 0.007     1 0.020 1 0.009   1 0.019 1 0.009    
mPW1PW91 1 0.022 1 0.036 1 0.007 1 0.039 1 0.009 1 0.007 1 0.007 1 0.012 1 0.009 1 0.005     1 0.018 1 0.006   1 0.017      
M06-2X     1 0.007   1 0.006         1 0.003       1 0.003     1 0.003    
PBEPBE 1 0.036 1 0.052 1 0.021 1 0.056 1 0.024 1 0.022 1 0.022 1 0.026 1 0.022 1 0.019 1 0.015   1 0.031 1 0.019   1 0.030 1 0.019    
PBEPBEultrafine         1 0.024                            
PBE1PBE         1 0.009                            
HSEh1PBE   1 0.037     1 0.010   1 0.009             1 0.008          
TPSSh         1 0.011   1 0.010     1 0.008       1 0.009          
wB97X-D     1 0.009   1 0.009   1 0.008   1 0.009     1 0.011 1 0.008 1 0.006     1 0.006    
B97D3   1 0.041     1 0.018       1 0.015               1 0.011    
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-pV(T+d)Z
Moller Plesset perturbation MP2 1 0.013 1 0.036 1 0.002 1 0.041 3 0.005 1 0.005 1 0.005 2 0.006 1 0.003 2 0.001   1 0.001 1 0.011 2 0.001 1 0.004 1 0.013 2 0.001   1 0.004
MP2=FULL   1 0.036     2 0.004 1 0.006 1 0.006 1 0.006   1 0.003     1 0.010 2 0.004 1 0.005 1 0.011 1 0.006   1 0.008
MP3         1 0.009   1 0.003                        
MP3=FULL         1 0.010   1 0.004                        
MP4   1 0.046     1 0.013     1 0.016           1 0.004          
B2PLYP         2 0.009         1 0.004       2 0.004     1 0.004    
Configuration interaction CID         1 0.009     1 0.012           1 0.000          
CISD   1 0.049     1 0.010                 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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1 0.050 1 0.055   2 0.013 1 0.000 1 0.000 1 0.016   1 0.004     1 0.017 2 0.003     1 0.004   1 0.000
QCISD(T)         1 0.014 1 0.000 1 0.002 1 0.018         1 0.018 1 0.005          
Coupled Cluster CCD   1 0.047     2 0.013 1 0.001 1 0.001 1 0.015         1 0.016 1 0.003         1 0.001
CCSD         2 0.013 1 0.000 1 0.000 1 0.015   1 0.004     1 0.017 2 0.003     1 0.004    
CCSD=FULL         1 0.013         1 0.001       1 0.000     1 0.001    
CCSD(T)         1 0.014 1 0.001 1 0.002 1 0.018     1 0.003   1 0.018 1 0.005         1 0.002
CCSD(T)=FULL                                     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 cc-pV(T+d)Z

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 0.031 1 0.001 1 0.034 1 0.001 1 0.023 1 0.018
density functional B1B95 1 0.057 1 0.025 1 0.059 1 0.024 1 0.048 1 0.035
B3LYP 1 0.059 1 0.026 1 0.061 1 0.024 1 0.049 1 0.042
Moller Plesset perturbation MP2 1 0.051 1 0.016 1 0.054 1 0.014 1 0.040 1 0.036
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.