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Comparison of experiment and theory for rSD

18 10 23 14 56
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 PM6 1 0.001
composite 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
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 daug-cc-pVTZ
hartree fock HF 1 0.018 1 0.010 1 0.020 1 0.011 1 0.010 1 0.009 1 0.005     1 0.011 1 0.003 1 0.002 1 0.008   1 0.002   1 0.007
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        
density functional BLYP 1 0.055 1 0.025 1 0.061 1 0.027 1 0.025 1 0.025 1 0.029         1 0.035 1 0.020        
B1B95                               1 0.004  
B3LYP 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 0.015 1 0.023 1 0.009   1 0.022    
B3LYPultrafine                               1 0.009  
B3PW91 1 0.040 1 0.011 1 0.043 1 0.012 1 0.010 1 0.010 1 0.015         1 0.020 1 0.009     1 0.009  
mPW1PW91 1 0.036     1 0.009 1 0.007 1 0.007 1 0.012         1 0.018 1 0.006        
M06-2X   1 0.003   1 0.006         1 0.003 1 0.001     1 0.003     1 0.003  
PBEPBE                   1 0.015              
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 0.015   1 0.008 1 0.017   1 0.011     1 0.011 1 0.011
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.036 1 0.002 1 0.041 1 0.005 1 0.005 1 0.005 1 0.006   1 0.001   1 0.001 1 0.011 1 0.001 1 0.004 1 0.013 1 0.000  
MP2=FULL 1 0.036     1 0.005 1 0.006 1 0.006 1 0.006   1 0.003     1 0.010 1 0.004     1 0.006  
MP3           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       1 0.009         1 0.004       1 0.004     1 0.004  
B2PLYP=FULLultrafine       1 0.008               1 0.016 1 0.003     1 0.003  
Configuration interaction CID       1 0.009     1 0.012           1 0.000        
CISD 1 0.049     1 0.010                 1 0.001        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD 1 0.050 1 0.055   1 0.014 1 0.000 1 0.000 1 0.016   1 0.004     1 0.017 1 0.003     1 0.004  
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     1 0.013 1 0.001 1 0.001 1 0.015         1 0.016 1 0.003        
CCSD       1 0.014 1 0.000 1 0.000 1 0.015   1 0.004     1 0.017 1 0.003     1 0.004  
CCSD=FULL       1 0.013         1 0.001       1 0.000     1 0.001  
CCSD(T)         1 0.001 1 0.002 1 0.018         1 0.018 1 0.005        
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 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 0.031 1 0.001 1 0.034 1 0.001 1 0.023 1 0.018     1 0.011
density functional B3LYP 1 0.059 1 0.026 1 0.061 1 0.024 1 0.049 1 0.042     1 0.006
PBEPBE                 1 0.016
Moller Plesset perturbation MP2 1 0.051 1 0.016 1 0.054 1 0.014 1 0.040 1 0.036     1 0.005
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.