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Comparison of experiment and theory for rClBr

Species with coordinate rClBr
Species Name
BrCl Bromine monochloride
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 PM6 1 0.041
composite G2 1 0.007
G3B3 1 0.057
G4 1 0.035

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
hartree fock HF   1 0.181 1 0.002 1 0.154 2 0.007 1 0.007 1 0.006 1 0.010 1 0.010 1 0.020 1 0.013 1 0.016 1 0.017 1 0.007 1 0.011 1 0.015 1 0.007 1 0.011
density functional LSDA 1 0.075 1 0.183 1 0.000 1 0.165 1 0.016 1 0.016 1 0.015 1 0.025 1 0.025 1 0.019     1 0.021 1 0.003   1 0.018    
SVWN   1 0.184     1 0.016   1 0.015         1 0.024            
BLYP   1 0.241 1 0.067 1 0.228 2 0.086 1 0.081 1 0.081 1 0.095 1 0.095 1 0.049     1 0.090 1 0.066   1 0.087    
B1B95 1 0.073 1 0.191 1 0.009 1 0.170 1 0.016 1 0.020 1 0.018 1 0.028 1 0.028 1 0.012     1 0.027 1 0.000   1 0.021 1 0.000  
B3LYP 1 0.092 1 0.214 1 0.037 1 0.197 1 0.050 1 0.050 1 0.049 1 0.060 1 0.060 1 0.018   1 0.060 1 0.057 1 0.034 1 0.030 1 0.054 1 0.034 1 0.030
B3LYPultrafine                                 1 0.037  
B3PW91   1 0.199 1 0.017 1 0.178 1 0.028 1 0.028 1 0.026 1 0.035 1 0.035 1 0.004     1 0.035 1 0.011   1 0.032 1 0.013  
mPW1PW91 1 0.040 1 0.192 1 0.010 1 0.170 1 0.020 1 0.020 1 0.019 1 0.027 1 0.027 1 0.011     1 0.027 1 0.004   1 0.024    
M06-2X     1 0.023   1 0.018         1 0.014       1 0.005     1 0.006  
PBEPBE   1 0.217 1 0.034 1 0.200 1 0.047 1 0.047 1 0.046 1 0.058 1 0.058 1 0.013 1 0.022   1 0.054 1 0.029   1 0.051 1 0.030  
PBEPBEultrafine         1 0.045                          
PBE1PBE         1 0.018                          
HSEh1PBE   1 0.195     1 0.022   1 0.020             1 0.004        
TPSSh         1 0.042   1 0.040     1 0.003       1 0.020        
wB97X-D     1 0.011   1 0.022   1 0.020   1 0.029     1 0.032 1 0.020 1 0.003     1 0.004  
B97D3   1 0.159     1 0.064       1 0.071               1 0.043  
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
Moller Plesset perturbation MP2   1 0.233 1 0.018 1 0.218 3 0.036 1 0.031 1 0.030 2 0.035 1 0.032 2 0.010   1 0.034 1 0.037 2 0.000 1 0.012 1 0.044 2 0.003  
MP2=FULL   1 0.234 1 0.017 1 0.218 2 0.033 1 0.029 1 0.028 1 0.030 1 0.030 2 0.021     1 0.037 2 0.004 1 0.015 1 0.044 1 0.006  
MP3         1 0.042   1 0.052                      
MP3=FULL         1 0.049   1 0.047                      
MP4   1 0.258     1 0.049                 1 0.020        
B2PLYP         1 0.049         1 0.007       1 0.023     1 0.025  
Configuration interaction CID   1 0.243 1 0.020 1 0.229 1 0.032     1 0.031 1 0.031                  
CISD   1 0.248 1 0.021 1 0.235 1 0.033     1 0.033 1 0.033                  
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
Quadratic configuration interaction QCISD   1 0.261 1 0.033 1 0.249 2 0.050 1 0.045 1 0.044 1 0.046 1 0.046 2 0.005     1 0.054 2 0.016     1 0.018  
QCISD(T)         1 0.053                          
Coupled Cluster CCD   1 0.254 1 0.029 1 0.241 2 0.047 1 0.042 1 0.041 1 0.042 1 0.042 1 0.003     1 0.050          
CCSD         2 0.050         1 0.006       1 0.017     1 0.018  
CCSD=FULL         1 0.052         1 0.005       1 0.012     1 0.009  
CCSD(T)         1 0.053           1 0.019   1 0.063 1 0.022   1 0.068 1 0.024  
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

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 0.128   1 0.130   1 0.174 1 0.152
density functional B1B95 1 0.167          
B3LYP 1 0.187   1 0.187   1 0.224 1 0.201
Moller Plesset perturbation MP2 1 0.199   1 0.200   1 0.232 1 0.214
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.