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Comparison of experiment and theory for rHSi

Species with coordinate rHSi
Species Name
SiH3Br bromosilane
SiH Silylidyne
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 0.072
PM3 2 0.010
PM6 1 0.020
composite G2 2 0.012
G3 2 0.012
G3B3 2 0.018
G3MP2 1 0.018
G4 1 0.016
CBS-Q 2 0.012

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) 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 0.033 2 0.009 2 0.017 2 0.023 1 0.012 2 0.009 2 0.010 2 0.014 2 0.009 2 0.008 1 0.003 2 0.004 2 0.004 2 0.007 2 0.007 2 0.004 2 0.007  
density functional LSDA 2 0.017 2 0.031 2 0.031 2 0.074 2 0.037 2 0.038 2 0.036 2 0.031 2 0.033 2 0.035 1 0.038 2 0.048 2 0.034 2 0.030 2 0.049 2 0.035 2 0.029  
SVWN   1 0.062     1 0.037 1 0.038 1 0.037 1 0.031 1 0.034 1 0.035 1 0.038 1 0.048 1 0.034   1 0.049 1 0.035    
BLYP 2 0.018 2 0.054 2 0.025 2 0.068 2 0.032 2 0.031 2 0.030 2 0.025 2 0.026 2 0.028 1 0.030 2 0.042 2 0.027   1 0.042 1 0.027    
B1B95 2 0.000 2 0.007 2 0.007 2 0.048 2 0.013 2 0.014 2 0.012 2 0.009 2 0.011 2 0.012 1 0.015 2 0.025 2 0.013 2 0.009 2 0.026 2 0.013 2 0.009  
B3LYP 2 0.004 2 0.039 2 0.010 2 0.053 2 0.017 2 0.017 2 0.016 2 0.012 2 0.014 2 0.016 1 0.018 2 0.029 2 0.015 2 0.011 2 0.029 2 0.016 2 0.011  
B3LYPultrafine   1 0.039     2 0.017 1 0.017 1 0.016 1 0.011     1 0.018 1 0.030 1 0.015   1 0.030 1 0.015    
B3PW91 2 0.005 2 0.040 2 0.011 2 0.053 2 0.017 2 0.018 2 0.017 2 0.014 2 0.016 2 0.016 1 0.021 2 0.029 2 0.018   1 0.031 1 0.018    
mPW1PW91 2 0.002 2 0.037 2 0.008 2 0.050 2 0.014 2 0.015 2 0.014 2 0.011 2 0.014 2 0.014 1 0.019 2 0.026 2 0.016   1 0.028 1 0.016    
M06-2X 1 0.008 1 0.028 1 0.003 1 0.042 1 0.004 1 0.005 1 0.003 1 0.002 1 0.001 1 0.003 1 0.006 1 0.017 1 0.003   1 0.018 1 0.003    
PBEPBE 2 0.020 2 0.058 2 0.028 2 0.070 2 0.034 2 0.035 2 0.033 2 0.029 2 0.031 2 0.032 1 0.036 2 0.046 2 0.033 2 0.028 1 0.047 1 0.033 2 0.028  
PBEPBEultrafine   1 0.058     1 0.034 1 0.035 1 0.033 1 0.030     1 0.036 1 0.046 1 0.033   1 0.046 1 0.033    
PBE1PBE 1 0.003 1 0.010 1 0.010 1 0.053 1 0.017 1 0.016 1 0.017 1 0.014 1 0.016 1 0.017 1 0.021 1 0.030 1 0.019   1 0.031 1 0.019    
HSEh1PBE 1 0.003 1 0.040 1 0.010 1 0.053 2 0.017 1 0.018 1 0.017 1 0.014 1 0.016 1 0.017 1 0.021 1 0.030 1 0.018   1 0.031 1 0.019    
TPSSh 1 0.002 1 0.032 1 0.002 1 0.045 1 0.009 1 0.009 1 0.009 1 0.008 1 0.010 1 0.009 1 0.015 1 0.022 1 0.011 1 0.008 1 0.024 1 0.012 1 0.008  
wB97X-D 1 0.002 1 0.029 1 0.002 1 0.043 1 0.009 1 0.010 1 0.009 1 0.006 1 0.009 1 0.009 1 0.013 1 0.022 1 0.011 1 0.007 1 0.023 1 0.011 1 0.006  
B97D3   1 0.049     1 0.027       1 0.024             1 0.025    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 0.014 2 0.029 2 0.005 2 0.043 2 0.001 2 0.008 2 0.009 2 0.004 2 0.007 2 0.004 1 0.001 2 0.010 2 0.001 2 0.003 2 0.014 2 0.000 2 0.003  
MP2=FULL 2 0.014 2 0.029 2 0.005 2 0.043 2 0.001 2 0.008 2 0.009 2 0.003 2 0.008 2 0.005 1 0.002 2 0.009 2 0.003 2 0.015 1 0.010 1 0.004 2 0.018  
MP3         2 0.007   1 0.008       1 0.001 1 0.012 1 0.003          
MP3=FULL   1 0.039 1 0.000 1 0.054 1 0.007 1 0.007 1 0.010 1 0.003 1 0.006 1 0.004 1 0.000 1 0.012 1 0.000   1 0.014 1 0.001    
MP4   2 0.045     2 0.011       2 0.004   1 0.003 1 0.015 2 0.006   1 0.020 1 0.006    
MP4=FULL   1 0.045     1 0.011       1 0.004     1 0.014 1 0.003   1 0.016 1 0.002    
B2PLYP 1 0.006 1 0.032 1 0.001 1 0.046 1 0.007 1 0.005 1 0.004 1 0.003 1 0.003 1 0.006 1 0.008 1 0.020 1 0.007   1 0.021 1 0.007    
B2PLYP=FULL 1 0.006 1 0.032 1 0.001 1 0.046 1 0.009 1 0.005 1 0.005 1 0.003 1 0.003 1 0.005 1 0.008 1 0.019 1 0.005   1 0.020 1 0.005    
B2PLYP=FULLultrafine 1 0.006 1 0.032 1 0.001 1 0.046 1 0.008 1 0.005 1 0.004 1 0.003 1 0.003 1 0.005 1 0.008 1 0.019 1 0.005   1 0.020 1 0.005    
Configuration interaction CID   2 0.044 2 0.002 2 0.059 2 0.009     2 0.006                    
CISD   2 0.045 2 0.004 2 0.060 2 0.010     2 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) 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 0.049 2 0.005 2 0.064 2 0.013 2 0.003 2 0.004 2 0.009 2 0.003 2 0.000 1 0.004 2 0.015 2 0.005   1 0.020 1 0.006    
QCISD(T)         2 0.014     1 0.010     1 0.005 2 0.017 2 0.007   2 0.021 2 0.008    
QCISD(T)=FULL         1 0.014   1 0.004         1 0.016 1 0.004 1 0.008 1 0.018 1 0.003 1 0.011  
QCISD(TQ)         1 0.014   1 0.003         1 0.017 1 0.007 1 0.004 1 0.022 1 0.008 1 0.004  
QCISD(TQ)=FULL         1 0.014   1 0.003         1 0.016 1 0.005 1 0.008 1 0.018 1 0.003 1 0.010  
Coupled Cluster CCD   2 0.047 2 0.004 2 0.062 2 0.011 2 0.004 2 0.005 2 0.008 2 0.004 2 0.001 1 0.002 2 0.014 2 0.004   2 0.019 2 0.005    
CCSD         2 0.012         1 0.000 1 0.003 1 0.016 1 0.005 1 0.001 1 0.020 1 0.006 1 0.002  
CCSD=FULL         1 0.012         1 0.002 1 0.003 1 0.015 1 0.003 1 0.010 1 0.016 1 0.001 1 0.012  
CCSD(T)         1 0.014 1 0.002   1 0.010     1 0.005 2 0.017 2 0.007 1 0.003 2 0.021 2 0.008 1 0.004 1 0.003
CCSD(T)=FULL         2 0.014           1 0.004 1 0.016 1 0.004 1 0.008 1 0.018 1 0.003 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) 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 0.043 2 0.010 2 0.034 2 0.011 2 0.002 2 0.005
density functional B3LYP 2 0.074 2 0.035 2 0.064 2 0.034 2 0.027 2 0.033
wB97X-D 1 0.069 1 0.032 1 0.059 1 0.032 1 0.025 1 0.024
Moller Plesset perturbation MP2 2 0.066 2 0.024 2 0.055 2 0.023 2 0.018 2 0.024
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.