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Comparison of experiment and theory for rSiCl

Species with coordinate rSiCl
Species Name
SiCl3CH3 methyltrichlorosilane
SiH2Cl2 dichlorosilane
SiHCl3 Trichlorosilane
SiCl4 Silane, tetrachloro-
SiH3Cl chlorosilane
SiCl2 Dichlorosilylene
SiCl Clorosilylidyne
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 5 0.032
PM3 18 0.050
PM6 16 0.035
composite G2 14 0.018
G3 18 0.017
G3B3 18 0.032
G3MP2 2 0.017
G4 16 0.024
CBS-Q 16 0.017

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-pCVTZ
hartree fock HF 17 0.048 18 0.126 18 0.007 18 0.132 37 0.016 18 0.017 18 0.017 18 0.015 18 0.015 18 0.014 15 0.008 16 0.027 18 0.036 18 0.017 8 0.012 18 0.040 18 0.017 4 0.015 15 0.010 2 0.013
ROHF   1 0.181 1 0.015   1 0.028 1 0.028 1 0.029 1 0.029         1 0.052 1 0.025            
density functional LSDA 18 0.055 18 0.102 18 0.004 18 0.124 18 0.014 18 0.014 18 0.014 18 0.009 18 0.010 18 0.005   5 0.022 18 0.030 18 0.009   18 0.032 5 0.012      
SVWN   16 0.111     15 0.013 5 0.017 16 0.014 5 0.011 5 0.012 5 0.008   13 0.017 5 0.033 5 0.012   5 0.034 5 0.012      
BLYP 17 0.091 18 0.159 18 0.037 18 0.171 34 0.048 18 0.055 18 0.056 18 0.053 18 0.053 18 0.046   5 0.065 18 0.072 18 0.050   15 0.074 2 0.050      
B1B95 18 0.059 18 0.109 18 0.004 18 0.128 18 0.014 18 0.016 18 0.016 18 0.012 18 0.013 18 0.011   5 0.024 18 0.033 18 0.012   18 0.034 9 0.017   2 0.005  
B3LYP 18 0.073 18 0.137 18 0.018 18 0.149 18 0.034 18 0.034 18 0.035 18 0.031 5 0.034 18 0.027 15 0.019 16 0.041 18 0.051 18 0.030 4 0.024 14 0.056 18 0.029 4 0.024 15 0.021 2 0.023
B3LYPultrafine   2 0.138     18 0.034 2 0.033 6 0.035 2 0.031       2 0.042 5 0.055 13 0.032   5 0.057 16 0.028      
B3PW91 5 0.068 18 0.128 18 0.011 18 0.137 18 0.024 18 0.024 18 0.024 18 0.020 5 0.024 18 0.018   5 0.035 18 0.041 18 0.021   15 0.043 6 0.024     2 0.015
mPW1PW91 6 0.061 18 0.122 7 0.009 18 0.132 18 0.019 18 0.019 18 0.019 18 0.016 18 0.016 18 0.014   5 0.030 18 0.036 14 0.018   18 0.039 5 0.022      
M06-2X 5 0.055 5 0.110 19 0.016 5 0.125 16 0.018 5 0.022 5 0.022 5 0.017 5 0.018 9 0.018   5 0.029 5 0.038 9 0.020   5 0.041 9 0.020   2 0.009 2 0.011
PBEPBE 5 0.078 18 0.140 5 0.026 5 0.151 18 0.037 18 0.038 18 0.038 18 0.035 18 0.035 18 0.030 15 0.022 5 0.048 15 0.054 18 0.034   5 0.060 14 0.036   3 0.024 2 0.027
PBEPBEultrafine   2 0.141     26 0.037 2 0.036 2 0.037 2 0.033       2 0.044 5 0.058 5 0.038   5 0.060 5 0.039      
PBE1PBE 5 0.061 5 0.009 5 0.009 5 0.130 16 0.019 5 0.022 5 0.022 5 0.018 5 0.019 5 0.017   5 0.030 5 0.039 5 0.021   5 0.042 5 0.021      
HSEh1PBE 5 0.062 16 0.124 5 0.010 5 0.132 18 0.020 5 0.024 16 0.021 5 0.020 5 0.020 5 0.018   5 0.031 5 0.041 16 0.018   5 0.043 5 0.022      
TPSSh 2 0.064 2 0.136 2 0.014 2 0.140 13 0.021 2 0.026 13 0.022 2 0.022 2 0.023 16 0.019   2 0.034 2 0.045 13 0.019 2 0.018 2 0.048 2 0.024 2 0.018    
wB97X-D 2 0.056 2 0.120 16 0.011 2 0.127 16 0.018 2 0.020 16 0.018 2 0.017 16 0.016 2 0.015   16 0.023 16 0.022 16 0.017 2 0.013 2 0.043 16 0.017 2 0.013    
B97D3   16 0.090     16 0.031       16 0.029               16 0.029      
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-pCVTZ
Moller Plesset perturbation MP2 5 0.063 18 0.152 18 0.006 18 0.162 40 0.014 18 0.012 34 0.011 31 0.010 18 0.007 23 0.014   16 0.021 18 0.036 20 0.017 3 0.007 11 0.051 11 0.020 3 0.007 15 0.007 2 0.008
MP2=FULL 5 0.062 14 0.157 7 0.003 7 0.161 24 0.012 18 0.010 18 0.010 18 0.007 5 0.008 9 0.010   5 0.024 14 0.034 9 0.013 3 0.000 8 0.047 9 0.014 2 0.002 15 0.005 2 0.002
MP3         18 0.015   13 0.013         2 0.025 2 0.040 2 0.018            
MP3=FULL   2 0.155 2 0.001 2 0.163 13 0.013 2 0.012 13 0.012 2 0.011 2 0.008 2 0.009   2 0.024 2 0.037 2 0.012   2 0.049 2 0.013      
MP4   7 0.158     14 0.020     2 0.018 5 0.016     5 0.032 5 0.046 6 0.024   2 0.057 2 0.024      
MP4=FULL   5 0.158     5 0.020       5 0.015       5 0.043 5 0.018   2 0.053 2 0.016      
B2PLYP 2 0.061 2 0.141 2 0.009 2 0.149 19 0.022 2 0.022 2 0.023 2 0.020 2 0.020 6 0.022   2 0.032 2 0.044 19 0.021   2 0.051 6 0.025   2 0.015 2 0.016
B2PLYP=FULL 2 0.061 2 0.100 2 0.008 2 0.149 2 0.024 2 0.021 2 0.025 2 0.020 2 0.020 2 0.017   2 0.032 2 0.043 2 0.020   2 0.050 2 0.022      
B2PLYP=FULLultrafine 2 0.061 2 0.141 2 0.008 2 0.149 8 0.021 2 0.021 2 0.022 2 0.019 2 0.020 2 0.017   2 0.032 2 0.043 2 0.020   2 0.050 2 0.021      
Configuration interaction CID   5 0.142 7 0.003 7 0.155 18 0.013     9 0.011                        
CISD   5 0.144 7 0.004 7 0.156 18 0.013     7 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-pCVTZ
Quadratic configuration interaction QCISD   18 0.159 7 0.007 7 0.167 24 0.018 7 0.019 9 0.017 14 0.014 18 0.012 9 0.021   5 0.030 11 0.043 12 0.021   5 0.054 9 0.023   3 0.013 2 0.013
QCISD(T)         9 0.020     4 0.018       5 0.033 5 0.046 5 0.025   5 0.057 2 0.024      
QCISD(T)=FULL         2 0.018   2 0.017           2 0.042 2 0.015   2 0.054 2 0.017      
Coupled Cluster CCD   7 0.153 7 0.006 7 0.164 24 0.017 7 0.018 5 0.018 9 0.014 5 0.012 5 0.019   5 0.028 11 0.040 5 0.021   5 0.052 5 0.022      
CCSD         24 0.018     2 0.016   6 0.020   5 0.030 5 0.043 9 0.022   5 0.054 6 0.022   2 0.013 2 0.013
CCSD=FULL         9 0.019         6 0.014   5 0.029 5 0.041 9 0.017   2 0.051 6 0.017   2 0.004 2 0.007
CCSD(T)   1 0.204     18 0.019 6 0.015 1 0.022 4 0.017 1 0.021   1 0.013 5 0.032 6 0.047 8 0.022   5 0.057 3 0.025   1 0.015  
CCSD(T)=FULL         5 0.021             5 0.032 5 0.043 5 0.018   5 0.054 2 0.016      
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-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 18 0.141 18 0.031 18 0.142 18 0.031 18 0.111 18 0.127
density functional B1B95 15 0.159 12 0.041        
B3LYP 18 0.168 18 0.051 18 0.167 18 0.050 18 0.136 18 0.146
wB97X-D 2 0.143 2 0.040 2 0.141 2 0.039 2 0.115 2 0.124
Moller Plesset perturbation MP2 18 0.173 18 0.032 18 0.174 18 0.030 18 0.135 18 0.152
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.