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Comparison of experiment and theory for rBeS

Species with coordinate rBeS
Species Name
BeS beryllium 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 PM3 1 0.089
PM6 1 0.005
composite G2 1 0.009
G3 1 0.009
G3B3 1 0.009
G4 1 0.004
CBS-Q 1 0.007

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 0.018 1 0.003 1 0.023 2 0.009 1 0.009 1 0.009 1 0.013 1 0.013 1 0.011 1 0.016 1 0.001 1 0.005   1 0.017   1 0.013 1 0.016 1 0.015
density functional LSDA 1 0.057 1 0.026 1 0.013 1 0.032 1 0.007 1 0.007 1 0.007 1 0.002 1 0.002 1 0.003     1 0.012 1 0.003   1 0.009      
SVWN   1 0.026     1 0.007   1 0.007         1 0.014              
BLYP   1 0.043 1 0.029 1 0.050 2 0.023 1 0.025 1 0.025 1 0.017 1 0.017 1 0.022     1 0.029     1 0.026      
B1B95 1 0.064 1 0.024 1 0.009 1 0.031 1 0.002 1 0.004 1 0.004 1 0.002 1 0.002 1 0.001     1 0.009 1 0.006   1 0.005      
B3LYP 1 0.060 1 0.029 1 0.013 1 0.035 1 0.009 1 0.009 1 0.009 1 0.002   1 0.006 1 0.003 1 0.017 1 0.012   1 0.004   1 0.000 1 0.004 1 0.002
B3LYPultrafine         1 0.009                       1 0.002    
B3PW91   1 0.028 1 0.013 1 0.034 1 0.007 1 0.007 1 0.006 1 0.000   1 0.004           1 0.009      
mPW1PW91 1 0.079 1 0.026   1 0.031 1 0.003 1 0.003 1 0.003 1 0.003 1 0.003 1 0.001           1 0.006      
M06-2X     1 0.002   1 0.001                            
PBEPBE   1 0.041     1 0.021 1 0.021 1 0.020 1 0.014 1 0.014 1 0.018 1 0.010   1 0.026 1 0.012         1 0.011
PBEPBEultrafine         1 0.021                            
PBE1PBE         1 0.004                            
HSEh1PBE   1 0.027     1 0.005   1 0.004             1 0.002          
TPSSh         1 0.008   1 0.007     1 0.005       1 0.001          
wB97X-D     1 0.008   1 0.003   1 0.003   1 0.002     1 0.009 1 0.003 1 0.004     1 0.004    
B97D3   1 0.037     1 0.019       1 0.014               1 0.012    
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 0.052 1 0.028 1 0.059 2 0.011 1 0.012 1 0.013 2 0.010 1 0.011 1 0.018   1 0.031 1 0.029   1 0.011 1 0.035 1 0.019 1 0.012 1 0.016
MP2=FULL   1 0.052     1 0.009 1 0.009 1 0.009 1 0.010             1 0.002 1 0.031     1 0.004
MP3         1 0.002   1 0.002                        
MP3=FULL         1 0.005   1 0.004                        
MP4         1 0.029     1 0.027           1 0.030          
B2PLYP         1 0.012                 1 0.005          
Configuration interaction CID         1 0.003     1 0.004                      
CISD         1 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   1 0.063     1 0.015   1 0.015 1 0.013 1 0.014       1 0.030 1 0.012         1 0.010
QCISD(T)         1 0.023     1 0.022                      
Coupled Cluster CCD         1 0.001     1 0.000         1 0.017            
CCSD         1 0.007     1 0.005                      
CCSD(T)   1 0.059     1 0.018 1 0.018 1 0.018 1 0.017 1 0.017   1 0.016   1 0.036 1 0.020   1 0.039 1 0.021   1 0.018
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 0.028 1 0.002 1 0.023 1 0.010 1 0.028 1 0.004
density functional B1B95 1 0.051          
B3LYP 1 0.051 1 0.027 1 0.046 1 0.015 1 0.047 1 0.005
Moller Plesset perturbation MP2 1 0.080 1 0.033 1 0.061 1 0.019 1 0.064 1 0.021
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.