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Comparison of experiment and theory for rSiBr

Species with coordinate rSiBr
Species Name
SiBr4 Silicon tetrabromide
SiH3Br bromosilane
SiBr Silicon monobromide
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 6 0.054
PM3 6 0.371
PM6 6 0.025
composite G2 6 0.017
G3 6 0.036
G3B3 6 0.053
G4 6 0.044
CBS-Q 6 0.013

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 6 0.023 6 0.132 6 0.012 6 0.095 6 0.015 6 0.015 6 0.022 6 0.029 6 0.030 6 0.010 1 0.041 6 0.037 6 0.027 6 0.041 6 0.029 1 0.042 6 0.047 6 0.029 1 0.043
ROHF   1 0.190 1 0.007 1 0.155 1 0.034 1 0.034 1 0.041 1 0.051 1 0.051   1 0.042 1 0.060 1 0.042 1 0.066 1 0.048 1 0.043 1 0.075 1 0.049 1 0.043
density functional LSDA 6 0.022   6 0.037 6 0.071 6 0.010 6 0.010 6 0.005 6 0.011 6 0.011 6 0.024 1 0.007 6 0.015 1 0.006 6 0.023 6 0.006   6 0.025 6 0.006  
BLYP 6 0.060 6 0.164 6 0.014 6 0.126 6 0.046 6 0.046 6 0.056 6 0.067 6 0.067 6 0.030 1 0.067 6 0.072 1 0.066 6 0.078 6 0.063   6 0.081 6 0.063  
B1B95 6 0.026   6 0.026 6 0.080 6 0.007 6 0.007 6 0.008 6 0.017 6 0.017 6 0.014 1 0.017 6 0.022 1 0.018 6 0.028 6 0.014   6 0.031 6 0.015  
B3LYP 6 0.043 6 0.139 6 0.008 6 0.104 6 0.024 6 0.024 6 0.034 6 0.043 6 0.043 6 0.011 1 0.044 6 0.049 6 0.037 6 0.055 6 0.039 1 0.045 6 0.058 6 0.040 1 0.045
B3LYPultrafine   6 0.139     6 0.025 6 0.025 6 0.034 6 0.043   1 0.022 1 0.044 6 0.049 1 0.044 6 0.055 6 0.040   6 0.058 6 0.040  
B3PW91 6 0.035 6 0.126 6 0.016 6 0.091 6 0.012 6 0.012 6 0.019 6 0.028 6 0.029 6 0.006 1 0.028 6 0.034 1 0.028 6 0.040 6 0.026   6 0.043 6 0.026  
mPW1PW91 6 0.030 6 0.121 6 0.019 6 0.086 6 0.008 6 0.008 6 0.014 6 0.023 6 0.023 6 0.009 1 0.023 6 0.029 1 0.023 6 0.035 6 0.021   6 0.038 6 0.021  
M06-2X 6 0.023 6 0.117 6 0.018 6 0.082 6 0.010 6 0.010 6 0.014 6 0.023 6 0.023 6 0.011 1 0.029 6 0.030 1 0.032 6 0.033 6 0.022   6 0.037 6 0.022  
PBEPBE 6 0.043 6 0.140 6 0.007 6 0.103 6 0.023 6 0.023 6 0.032 6 0.043 6 0.043 6 0.010 1 0.041 6 0.048 6 0.038 6 0.054 6 0.039   6 0.057 6 0.040  
PBEPBEultrafine   6 0.140     6 0.024 6 0.024 6 0.033 6 0.043   1 0.020 1 0.041 6 0.048 1 0.041 6 0.054 6 0.040   6 0.057 6 0.040  
PBE1PBE 6 0.028   6 0.020 6 0.085 6 0.007 6 0.007 6 0.013 6 0.022 6 0.022 6 0.010 1 0.022 6 0.028 1 0.022 6 0.034 6 0.020   6 0.037 6 0.020  
HSEh1PBE 6 0.029 6 0.123 6 0.018 6 0.088 6 0.009 6 0.009 6 0.016 6 0.025 6 0.025 6 0.008 1 0.025 6 0.031 1 0.026 6 0.037 6 0.023   6 0.040 6 0.023  
TPSSh 6 0.038 6 0.134 6 0.013 6 0.095 6 0.013 6 0.013 6 0.021 6 0.030 6 0.031 6 0.006 1 0.031 6 0.036 1 0.032 6 0.042 6 0.027 1 0.033 6 0.046 6 0.028 1 0.033
wB97X-D 6 0.031 6 0.114 6 0.020 6 0.080 6 0.004 6 0.005 6 0.010 6 0.019 6 0.019 6 0.010 1 0.015 6 0.025 1 0.015 6 0.030 6 0.017 1 0.016 6 0.034 6 0.018 1 0.016
B97D3 6 0.054 6 0.149 6 0.007 6 0.110 6 0.030 6 0.031 6 0.040 6 0.051 6 0.051 6 0.016 6 0.045 6 0.056 1 0.052 6 0.062 6 0.046 1 0.054 6 0.065 6 0.046 1 0.053
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 6 0.036 6 0.152 6 0.015 6 0.116 6 0.016 6 0.016 6 0.024 6 0.021 6 0.021 6 0.009 1 0.024 6 0.029 6 0.007 6 0.038 6 0.014 1 0.013 2 0.058 2 0.021 1 0.013
MP2=FULL 6 0.036 6 0.152 6 0.018 6 0.116 6 0.012 6 0.011 6 0.018 6 0.018 6 0.017 6 0.026 1 0.015 6 0.028 1 0.013 6 0.035 6 0.006 1 0.008 2 0.055 2 0.010 1 0.006
ROMP2 1 0.026   1 0.005 1 0.163 1 0.029 1 0.029 1 0.036 1 0.032 1 0.032 1 0.005 1 0.022 1 0.041 1 0.015 1 0.051 1 0.023   1 0.066    
MP3         6 0.021   6 0.028       1 0.027 6 0.035 1 0.021 6 0.043 6 0.020        
MP3=FULL   6 0.156 6 0.013 6 0.118 6 0.016 6 0.015 6 0.023 6 0.024 6 0.024 6 0.017 1 0.021 6 0.035 1 0.019 6 0.040 6 0.012   2 0.059 2 0.015  
MP4   1 0.209     1 0.036       1 0.042   1 0.032 1 0.052 1 0.025 1 0.061 1 0.033   1 0.077 1 0.035  
MP4=FULL   2 0.188     2 0.025       2 0.032   1 0.024   1 0.022 2 0.049 2 0.018   2 0.063 2 0.017  
B2PLYP 6 0.038 6 0.141 6 0.012 6 0.106 6 0.019 6 0.019 6 0.027 6 0.032 6 0.032 6 0.006 1 0.035 6 0.039 1 0.032 6 0.046 6 0.028   6 0.051 6 0.028  
B2PLYP=FULL 6 0.037 6 0.141 6 0.013 6 0.106 6 0.017 6 0.017 6 0.025 6 0.031 6 0.031 6 0.008 1 0.032 6 0.039 1 0.031 6 0.045 6 0.025   6 0.050 6 0.024  
B2PLYP=FULLultrafine 6 0.038 6 0.141 6 0.013 6 0.106 6 0.017 6 0.017 6 0.025 6 0.031 6 0.031 6 0.007 1 0.032 6 0.039 1 0.031 6 0.045 6 0.025   6 0.050 6 0.024  
Configuration interaction CID   6 0.150 6 0.014 6 0.115 6 0.016     6 0.023     1 0.027   1 0.020 1 0.057 1 0.029        
CISD   6 0.152 6 0.014 6 0.116 6 0.017     6 0.024     1 0.028   1 0.021 1 0.058 1 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   6 0.162 6 0.009 6 0.124 6 0.022 6 0.022 6 0.030 6 0.029 6 0.029 6 0.007 1 0.031 6 0.037 1 0.025 6 0.045 6 0.021   6 0.054 6 0.020  
QCISD(T)         6 0.024     6 0.031     1 0.033 6 0.040 1 0.027 6 0.048 6 0.024   2 0.068 2 0.030  
QCISD(T)=FULL         6 0.018   6 0.026       1 0.026   1 0.024 6 0.045 6 0.015   2 0.065 2 0.019  
QCISD(TQ)         1 0.038           1 0.032         1 0.021 1 0.077 1 0.036  
Coupled Cluster CCD   6 0.158 6 0.011 6 0.121 6 0.021 6 0.020 6 0.028 6 0.027 6 0.026 6 0.006 1 0.028 6 0.035 1 0.022 6 0.043 6 0.020   6 0.052 6 0.019  
CCSD         6 0.022 1 0.036 1 0.042 1 0.041 1 0.041 6 0.006 1 0.030 6 0.036 1 0.024 6 0.044 6 0.021 1 0.019 2 0.064 2 0.026 1 0.019
CCSD=FULL         6 0.017         6 0.017 1 0.022 6 0.036 1 0.021 6 0.042 6 0.013 1 0.014 2 0.061 2 0.016 1 0.012
CCSD(T)         6 0.023 6 0.023 6 0.031 6 0.031 6 0.030 6 0.007 1 0.032 6 0.039 1 0.026 6 0.047 6 0.023 1 0.021 2 0.067 2 0.029 1 0.022
CCSD(T)=FULL         6 0.018           1 0.025 6 0.039 1 0.023 6 0.044 6 0.015 1 0.016 2 0.064 2 0.018 1 0.014
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         6 0.135   6 0.134   6 0.137 6 0.127
density functional B3LYP         6 0.160   6 0.159   6 0.159 6 0.145
wB97X-D         6 0.134   6 0.132   6 0.131 6 0.113
Moller Plesset perturbation MP2         6 0.168   6 0.165   6 0.158 6 0.150
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.