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Comparison of experiment and theory for rHS

Species with coordinate rHS
Species Name
HS Mercapto radical
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 0.053
PM3 1 0.087
PM6 1 0.057
composite G2 1 0.037
G3 1 0.037
G3B3 1 0.003
G4 1 0.001
CBS-Q 1 0.037

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) 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 0.005 1 0.003 1 0.037 1 0.000 2 0.037 1 0.031 1 0.030 1 0.027 1 0.024 1 0.028 2 0.019 1 0.015 1 0.023 1 0.026 1 0.012 1 0.023 1 0.026 1 0.027
ROHF         1 0.035                          
density functional LSDA 1 0.046 1 0.010 1 0.010 1 0.050 1 0.011 1 0.013 1 0.014 1 0.016 1 0.016 1 0.014   1 0.026 1 0.015 1 0.013 1 0.027 1 0.015 1 0.013  
SVWN   2 0.047     1 0.011   2 0.014       2 0.019              
BLYP 1 0.052 1 0.043 1 0.008 1 0.049 3 0.010 1 0.012 1 0.013 1 0.013 1 0.013 1 0.012   1 0.025 1 0.011          
B1B95 1 0.035 1 0.011 1 0.011 1 0.027 1 0.009 1 0.007 1 0.006 1 0.004 1 0.004 1 0.006   1 0.007 1 0.004 1 0.006   1 0.004 1 0.006  
B3LYP 1 0.038 1 0.028 1 0.006 1 0.033 1 0.003 1 0.002 1 0.001 1 0.000 1 0.000 1 0.001 2 0.004 1 0.012 1 0.001 1 0.003 1 0.013 1 0.001 1 0.003 1 0.005
B3LYPultrafine         1 0.003                     1 0.002    
B3PW91 1 0.036 1 0.023 1 0.009 1 0.027 1 0.009 1 0.005 1 0.004 1 0.002 1 0.001 1 0.004   1 0.009 1 0.002          
mPW1PW91 1 0.033 1 0.019 1 0.013 1 0.024 1 0.012 1 0.009 1 0.008 1 0.005 1 0.004 1 0.006   1 0.005 1 0.005          
M06-2X     2 0.013   2 0.014                          
PBEPBE 1 0.048 1 0.040 1 0.005 1 0.044 1 0.006 1 0.009 1 0.009 1 0.012 1 0.012 1 0.010   1 0.022 1 0.011 1 0.009     1 0.009  
PBE1PBE         2 0.009                          
HSEh1PBE   1 0.023     1 0.010   1 0.005           1 0.003          
TPSSh         1 0.010   1 0.007     2 0.006     1 0.004          
wB97X-D     2 0.012   2 0.011   2 0.008   2 0.005   2 0.002 2 0.008 2 0.006     2 0.006    
B97D3   2 0.020     2 0.002       2 0.001             2 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) 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 0.019 1 0.013 1 0.019 1 0.017 3 0.017 1 0.024 1 0.023 3 0.013 1 0.018 1 0.014 2 0.013 1 0.002 1 0.013 1 0.015 1 0.001 1 0.013 1 0.015 1 0.017
MP2=FULL 1 0.019 1 0.013 1 0.019 1 0.017 1 0.018 1 0.025 1 0.024 1 0.012 1 0.018 1 0.016   1 0.004 1 0.016 1 0.017     1 0.017 1 0.020
MP3         1 0.012   1 0.020                      
MP3=FULL         1 0.010   1 0.020                      
MP4   1 0.024     1 0.009       1 0.013       1 0.007          
B2PLYP         2 0.012               1 0.008          
Configuration interaction CID   1 0.024 1 0.012 1 0.028 1 0.011     1 0.005                    
CISD   1 0.029 1 0.012 1 0.032 1 0.011     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) 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 0.030 1 0.010 1 0.033 1 0.009 1 0.018 1 0.016 1 0.002 1 0.012 1 0.009   1 0.004 1 0.009          
QCISD(T)         1 0.007             1 0.006 1 0.006   1 0.009 1 0.005    
Coupled Cluster CCD   1 0.025 1 0.010 1 0.028 1 0.009 1 0.018 1 0.017 1 0.003 1 0.013 1 0.010   1 0.003 1 0.009   1 0.007 1 0.009    
CCSD         1 0.009                          
CCSD(T)                       1 0.006 1 0.006   1 0.009 1 0.005   1 0.009
CCSD(T)=FULL         1 0.007                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 0.017 1 0.020 1 0.023 1 0.019 1 0.002 1 0.002
density functional B3LYP 1 0.049 1 0.011 1 0.052 1 0.008 1 0.033 1 0.027
Moller Plesset perturbation MP2 1 0.031 1 0.001 1 0.037 1 0.001 1 0.016 1 0.012
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.