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Comparison of experiment and theory for rDS

Species with coordinate rDS
Species Name
D2S Hydrogen sulfide-d2
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 2 0.046
PM6 2 0.014
composite G3 2 0.010
G3B3 2 0.013
G4 2 0.009
molecular mechanics DREIDING 2 0.024

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 2 0.008 2 0.014 2 0.009 2 0.017 6 0.010 2 0.009 2 0.009 2 0.005 2 0.005 2 0.009 2 0.010 2 0.002 2 0.003 2 0.006 2 0.009 2 0.003 2 0.006 2 0.009 2 0.009
density functional LSDA 2 0.025 2 0.050 2 0.021 2 0.053 2 0.022 2 0.021 2 0.021 2 0.024 2 0.021 2 0.018     2 0.029 2 0.018   2 0.029 2 0.018   2 0.015
SVWN   2 0.050     2 0.022   2 0.021         2 0.022              
BLYP 2 0.036 2 0.051 2 0.023 2 0.056 4 0.025 2 0.023 2 0.024 2 0.026 2 0.023 2 0.020     2 0.033 2 0.019   2 0.031      
B1B95 2 0.018 2 0.031 2 0.007 2 0.036 2 0.008 2 0.006 2 0.006 2 0.010 2 0.007 2 0.004     2 0.016 2 0.003   2 0.014     2 0.002
B3LYP 2 0.023 2 0.037 2 0.011 2 0.043 2 0.013 2 0.012 2 0.012 2 0.015   2 0.009 2 0.005 2 0.014 2 0.022 2 0.009 2 0.007 2 0.020 2 0.008 2 0.006 2 0.005
B3LYPultrafine         2 0.013   2 0.012                   2 0.008    
B3PW91 2 0.020 2 0.036 2 0.010 2 0.039 2 0.010 2 0.009 2 0.009 2 0.013   2 0.007     2 0.019 2 0.008   2 0.019      
mPW1PW91 2 0.017 2 0.033 2 0.007 2 0.036 2 0.008 2 0.007 2 0.007 2 0.011 2 0.009 2 0.005     2 0.017 2 0.006   2 0.016      
M06-2X     2 0.006   2 0.005                            
PBEPBE 2 0.031 2 0.048 2 0.021 2 0.052 2 0.022 2 0.020 2 0.020 2 0.025 2 0.021 2 0.018 2 0.015   2 0.030 2 0.018   2 0.029 2 0.018   2 0.015
PBEPBEultrafine         2 0.022                            
PBE1PBE         2 0.009                            
HSEh1PBE   2 0.034     2 0.009   2 0.008             2 0.008          
TPSSh         2 0.009   2 0.008     2 0.007       2 0.008          
wB97X-D     2 0.009   2 0.008   2 0.007   2 0.008     2 0.011 2 0.007 2 0.006     2 0.006    
B97D3   2 0.037     2 0.016       2 0.014               2 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 2 0.010 2 0.033 2 0.001 2 0.039 4 0.004 2 0.006 6 0.006 4 0.005 2 0.002 2 0.001   2 0.001 2 0.011 2 0.001   2 0.014 2 0.000   2 0.004
MP2=FULL   2 0.033     2 0.003 2 0.007 2 0.007 2 0.005         2 0.009     2 0.012     2 0.007
MP3         2 0.007   2 0.005                        
MP3=FULL         2 0.008   2 0.006                        
MP4   2 0.042     2 0.010     2 0.013           2 0.004          
B2PLYP         2 0.007                 2 0.004          
B2PLYP=FULLultrafine         2 0.007                            
Configuration interaction CID         2 0.007     2 0.009           2 0.001          
CISD   2 0.041     2 0.007                 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) 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   2 0.044 2 0.049   2 0.010 2 0.002 2 0.002 2 0.013         2 0.015 2 0.003         2 0.001
QCISD(T)         2 0.012 2 0.001 2 0.001 2 0.015         2 0.016 2 0.004         2 0.001
Coupled Cluster CCD   2 0.043     2 0.010 2 0.003 2 0.003 2 0.012         2 0.014 2 0.002         2 0.001
CCSD         2 0.010 2 0.002 2 0.002 2 0.013         2 0.015 2 0.002          
CCSD(T)         2 0.012 2 0.001 2 0.001 2 0.015         2 0.016 2 0.004         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) 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 2 0.025 2 0.001 2 0.029 2 0.001 2 0.016 2 0.015
density functional B1B95 2 0.052 2 0.023 2 0.054 2 0.021 2 0.041 2 0.032
B3LYP 2 0.053 2 0.025 2 0.056 2 0.022 2 0.043 2 0.037
Moller Plesset perturbation MP2 2 0.047 2 0.015 2 0.051 2 0.013 2 0.034 2 0.032
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.