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Comparison of experiment and theory for rBS

Species with coordinate rBS
Species Name
BS boron sulfide
HBS hydrogen boron sulfide
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 0.115
PM6 2 0.017
composite G2 3 0.004
G3 3 0.004
G3B3 2 0.011
G3MP2 1 0.004
G4 2 0.005
CBS-Q 3 0.001

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 0.052 3 0.020 3 0.002 3 0.033 4 0.004 3 0.004 3 0.004 3 0.006 3 0.006 3 0.007 3 0.010 2 0.005 3 0.004 3 0.007 3 0.010 3 0.005 3 0.007 3 0.010 3 0.010
ROHF   2 0.020 2 0.004   2 0.007 2 0.007 2 0.007 2 0.009         2 0.000 2 0.011          
density functional LSDA 2 0.030 3 0.028 3 0.010 2 0.040 2 0.010 3 0.010 3 0.010 2 0.003 3 0.003 3 0.005     3 0.016 3 0.001   3 0.014      
SVWN   2 0.027     2 0.010   2 0.010         2 0.004              
BLYP 2 0.012 3 0.044 3 0.025 3 0.058 5 0.024 3 0.025 3 0.026 3 0.020 3 0.020 3 0.020     3 0.030 3 0.016   3 0.029      
B1B95 3 0.035 3 0.027 3 0.008 3 0.039 3 0.012 3 0.007 3 0.006 3 0.003 3 0.003 3 0.003     3 0.013 3 0.002   3 0.011 1 0.003    
B3LYP 3 0.030 3 0.250 3 0.012 3 0.045 3 0.018 3 0.012 3 0.012 3 0.007 1 0.007 3 0.007 3 0.001 2 0.007 3 0.017 3 0.003 2 0.001 3 0.017 3 0.003 3 0.001 3 0.001
B3LYPultrafine         3 0.018                       2 0.002    
B3PW91 1 0.030 3 0.031 3 0.011 3 0.042 3 0.009 3 0.009 3 0.009 3 0.005 1 0.005 3 0.005     3 0.015 3 0.002   3 0.015 1 0.001    
mPW1PW91 2 0.046 3 0.028 1 0.010 3 0.040 3 0.006 3 0.006 3 0.006 3 0.002 3 0.002 3 0.003     3 0.013 3 0.000   3 0.012      
M06-2X     2 0.001   2 0.001         1 0.004       1 0.005     1 0.005    
PBEPBE 1 0.018 3 0.041     3 0.021 3 0.021 3 0.021 3 0.016 3 0.016 3 0.017 3 0.011   3 0.026 3 0.013     2 0.013   2 0.011
PBEPBEultrafine         3 0.021                            
PBE1PBE         2 0.007                            
HSEh1PBE   2 0.028     2 0.007   2 0.007             2 0.001          
TPSSh         2 0.012   2 0.012     2 0.008       2 0.005          
wB97X-D     2 0.007   2 0.006   2 0.006   2 0.002     2 0.003 2 0.006 2 0.001     2 0.001    
B97D3   2 0.037     2 0.018       2 0.015               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 1 0.045 3 0.041 3 0.012 3 0.055 6 0.005 3 0.006 3 0.006 5 0.004 3 0.004 4 0.006   2 0.006 3 0.022 4 0.006 1 0.002 3 0.025 4 0.007 1 0.001 2 0.004
MP2=FULL 1 0.054 3 0.041     4 0.003 3 0.003 3 0.004 3 0.004 1 0.003 1 0.001     3 0.020 1 0.003 1 0.006 2 0.024 1 0.002   2 0.004
MP3         3 0.001   2 0.001                        
MP3=FULL         2 0.003   2 0.002                        
MP4         3 0.015     3 0.015           2 0.014          
B2PLYP         3 0.010   1 0.012   1 0.009 1 0.005       3 0.005     1 0.005    
B2PLYP=FULL   1 0.034     1 0.010   1 0.010                        
Configuration interaction CID         3 0.002     3 0.003                      
CISD         3 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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   3 0.050     4 0.011   3 0.012 3 0.011 2 0.010 1 0.007     3 0.028 3 0.009     1 0.007   2 0.007
QCISD(T)         3 0.017     3 0.017                      
Coupled Cluster CCD         4 0.000     3 0.000         2 0.017            
CCSD         4 0.006     3 0.006   1 0.004       1 0.005     1 0.005    
CCSD=FULL         1 0.003         1 0.001       1 0.000     1 0.002    
CCSD(T)   1 0.051     3 0.014 3 0.014 1 0.015 3 0.014 1 0.015   2 0.010     2 0.014         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

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 3 0.050 3 0.017 3 0.045 3 0.003 3 0.033 3 0.029
density functional B1B95 1 0.060 1 0.034        
B3LYP 3 0.071 3 0.037 3 0.066 3 0.024 3 0.050 3 0.043
Moller Plesset perturbation MP2 3 0.081 3 0.032 3 0.069 3 0.015 3 0.054 3 0.051
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.