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Comparison of experiment and theory for rSiO

Species with coordinate rSiO
Species Name
SiO Silicon monoxide
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 0.044
PM6 1 0.110
composite G2 1 0.023
G3 1 0.023
G3B3 1 0.014
G4 1 0.002
CBS-Q 1 0.022

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 cc-pCVDZ cc-pCVTZ
hartree fock HF 1 0.035 1 0.026 1 0.014 1 0.045 2 0.023 1 0.023 1 0.018 1 0.027 1 0.027 1 0.031 1 0.032 1 0.016 1 0.004 1 0.025 1 0.030 1 0.001 1 0.025 1 0.030 1 0.032 1 0.006 1 0.031
density functional LSDA 1 0.032 1 0.071 1 0.025 1 0.088 1 0.017 1 0.017 1 0.021 1 0.013 1 0.013 1 0.005     1 0.035 1 0.010   1 0.039          
SVWN   1 0.071     1 0.017   1 0.021         1 0.022                  
BLYP 1 0.044 1 0.085 1 0.041 1 0.104 2 0.028 1 0.034 1 0.039 1 0.031 1 0.031 1 0.022     1 0.051 1 0.028   1 0.056          
B1B95 1 0.016 1 0.061 1 0.017 1 0.079 1 0.007 1 0.009 1 0.013 1 0.005 1 0.005 1 0.001     1 0.027 1 0.002   1 0.029 1 0.002        
B3LYP 1 0.021 1 0.065 1 0.022 1 0.083 1 0.014 1 0.014 1 0.019 1 0.011   1 0.003 1 0.002 1 0.019 1 0.031 1 0.009 1 0.003 1 0.036 1 0.010 1 0.004 1 0.001 1 0.028 1 0.002
B3LYPultrafine         1 0.014                       1 0.004        
B3PW91   1 0.065 1 0.021 1 0.082 1 0.012 1 0.012 1 0.016 1 0.009   1 0.002     1 0.030 1 0.007   1 0.034 1 0.002        
mPW1PW91   1 0.061   1 0.078 1 0.008 1 0.008 1 0.012 1 0.005 1 0.005 1 0.002     1 0.026 1 0.004   1 0.030          
M06-2X     1 0.001   1 0.002         1 0.009       1 0.004     1 0.003        
PBEPBE   1 0.085     1 0.032 1 0.032 1 0.036 1 0.028 1 0.028 1 0.020 1 0.019   1 0.050 1 0.025     1 0.026   1 0.017    
PBEPBEultrafine         1 0.032                                
PBE1PBE         1 0.009                                
HSEh1PBE   1 0.063     1 0.010   1 0.014             1 0.005              
TPSSh         1 0.011   1 0.013     1 0.002       1 0.006              
wB97X-D     1 0.011   1 0.001   1 0.004   1 0.002     1 0.005 1 0.004 1 0.003     1 0.002        
B97D3   1 0.061     1 0.016       1 0.013               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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2   1 0.102 1 0.043 1 0.120 3 0.025 1 0.033 1 0.038 2 0.018 1 0.023 2 0.017   1 0.037 1 0.052 2 0.020 1 0.019 1 0.062 2 0.023 1 0.021 1 0.017 1 0.049 1 0.018
MP2=FULL   1 0.103     2 0.027 1 0.033 1 0.038 1 0.023   1 0.008     1 0.052 1 0.012 1 0.013 1 0.062 1 0.013   1 0.013 1 0.049 1 0.015
MP3         1 0.001   1 0.001                            
MP3=FULL         1 0.001   1 0.003                            
MP4         1 0.060     1 0.048           1 0.042              
B2PLYP         1 0.013         1 0.004       1 0.008     1 0.009        
Configuration interaction CID         1 0.002     1 0.007                          
CISD         1 0.006                                
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 cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   1 0.085     2 0.019   1 0.027 1 0.012 1 0.012 1 0.003     1 0.043 2 0.009     1 0.006   1 0.004    
QCISD(T)         1 0.028     1 0.018                          
Coupled Cluster CCD         2 0.007     1 0.001         1 0.027             1 0.024 1 0.005
CCSD         2 0.011     1 0.004   1 0.002       1 0.001     1 0.003        
CCSD=FULL         1 0.008         1 0.004       1 0.001     1 0.001        
CCSD(T)   1 0.087     1 0.025 1 0.025 1 0.030 1 0.015 1 0.015   1 0.010     1 0.017         1 0.009 1 0.043 1 0.010
CCSD(T)=FULL         1 0.025               1 0.046 1 0.015           1 0.043 1 0.008
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 cc-pCVDZ cc-pCVTZ

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 0.040 1 0.015 1 0.039 1 0.016 1 0.016 1 0.033
density functional B1B95 1 0.078 1 0.018        
B3LYP 1 0.081 1 0.020 1 0.079 1 0.020 1 0.054 1 0.068
Moller Plesset perturbation MP2 1 0.120 1 0.039 1 0.116 1 0.038 1 0.091 1 0.104
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.