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Comparison of experiment and theory for rSiC

Species with coordinate rSiC
Species Name
Si(CH3)4 tetramethylsilane
CH3SiH3 methyl silane
SiH2(CH3)2 dimethylsilane
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 2 0.054
PM3 3 0.005
PM6 7 0.007
composite G2 7 0.020
G3 7 0.020
G3B3 7 0.021
G4 7 0.014
CBS-Q 7 0.020

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 7 0.010 7 0.046 7 0.015 7 0.045 14 0.020 7 0.018 7 0.018 7 0.014 7 0.014 7 0.013 5 0.008 7 0.022 7 0.022 7 0.015 1 0.009 7 0.023 7 0.014 1 0.009 7 0.011
density functional LSDA 7 0.009 7 0.025 7 0.002 7 0.023 7 0.001 7 0.002 7 0.001 7 0.007 7 0.006 7 0.010     7 0.005 7 0.008   7 0.003 2 0.006    
SVWN   7 0.025     7 0.002   7 0.002         7 0.002              
BLYP 7 0.021 7 0.063 7 0.034 7 0.062 14 0.032 7 0.034 7 0.035 7 0.031 7 0.031 7 0.026     7 0.039 7 0.030   1 0.038      
B1B95 3 0.001 3 0.040 3 0.011 3 0.039 3 0.012 3 0.011 7 0.011 3 0.007 3 0.008 3 0.005     3 0.015 3 0.006   3 0.015 5 0.006    
B3LYP 7 0.007 7 0.049 7 0.020 7 0.047 7 0.021 7 0.021 7 0.021 7 0.016 6 0.017 7 0.013 1 0.008 7 0.023 7 0.025 7 0.016 1 0.011 7 0.024 7 0.016 1 0.010 7 0.012
B3LYPultrafine         7 0.021                       7 0.016    
B3PW91 6 0.003 7 0.045 7 0.017 7 0.043 7 0.018 7 0.017 7 0.017 7 0.012 6 0.013 7 0.010     7 0.021 7 0.012   1 0.021 2 0.013    
mPW1PW91 6 0.002 7 0.041 6 0.014 7 0.040 7 0.015 7 0.014 7 0.014 7 0.009 7 0.009 7 0.007     7 0.017 7 0.009   1 0.018      
M06-2X     7 0.010   7 0.012         2 0.007       2 0.009     2 0.008    
PBEPBE 6 0.012 7 0.053 6 0.026 6 0.052 7 0.026 7 0.025 7 0.026 7 0.021 7 0.021 7 0.019 1 0.014   7 0.030 7 0.021   2 0.031 3 0.021    
PBEPBEultrafine         3 0.026                            
PBE1PBE         7 0.014                            
HSEh1PBE   7 0.041     7 0.015   7 0.014             7 0.009          
TPSSh         7 0.019   7 0.018     7 0.012       7 0.013          
wB97X-D     7 0.011   7 0.012   7 0.011   7 0.007     7 0.012 7 0.011 7 0.006     7 0.006    
B97D3   7 0.045     7 0.022       7 0.018               7 0.017    
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 6 0.007 7 0.058 7 0.019 7 0.060 17 0.014 7 0.013 7 0.013 14 0.008 7 0.008 8 0.007   7 0.016 7 0.022 8 0.009   7 0.024 6 0.010   7 0.005
MP2=FULL 6 0.006 7 0.057 6 0.018 6 0.059 10 0.012 7 0.010 7 0.009 7 0.006 6 0.005 8 0.002     7 0.019 9 0.002     2 0.002   7 0.005
MP3         7 0.015   7 0.013                        
MP3=FULL         7 0.011   7 0.009                        
MP4   6 0.064     7 0.019     1 0.015 4 0.011                    
B2PLYP         9 0.018         2 0.012       9 0.011     2 0.013    
Configuration interaction CID   6 0.054 6 0.017 6 0.056 7 0.013     7 0.007                      
CISD   6 0.054 6 0.017 6 0.056 7 0.014     6 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) 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 0.018 7 0.064 6 0.024 6 0.067 9 0.019 6 0.017 6 0.016 7 0.012 7 0.012 8 0.011     3 0.029 4 0.014     2 0.014    
QCISD(T)         5 0.019     1 0.015                      
Coupled Cluster CCD 2 0.017 6 0.062 6 0.023 6 0.066 10 0.018 6 0.016 6 0.015 7 0.011 6 0.011 6 0.010     3 0.029 2 0.014          
CCSD         7 0.018     1 0.013   2 0.013       2 0.014     2 0.014    
CCSD=FULL         2 0.018         2 0.006       2 0.006     2 0.005    
CCSD(T)         7 0.020 1 0.019   1 0.015                      
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 7 0.043 7 0.029 7 0.044 7 0.026 7 0.025 7 0.034
density functional B1B95 7 0.043 7 0.027 2 0.048 2 0.026 2 0.026 2 0.029
B3LYP 7 0.048 7 0.031 7 0.050 7 0.031 7 0.029 7 0.038
Moller Plesset perturbation MP2 7 0.065 7 0.028 7 0.061 7 0.021 7 0.044 7 0.050
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.