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Comparison of experiment and theory for rBrBr

Species with coordinate rBrBr
Species Name
Br2 Bromine diatomic
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 PM3 1 0.162
PM6 1 0.047
composite G2 1 0.005
G3B3 1 0.052
G4 1 0.040

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 0.162 1 0.011 1 0.145 2 0.005 1 0.005 1 0.005 1 0.008   1 0.025 1 0.009 1 0.017 1 0.016 1 0.005 1 0.008 1 0.017 1 0.005 1 0.008
density functional LSDA 1 0.038 1 0.157 1 0.028 1 0.147 1 0.000 1 0.000 1 0.001 1 0.012 1 0.012 1 0.029     1 0.011 1 0.009   1 0.012    
SVWN   1 0.158     1 0.000   1 0.002         1 0.014            
BLYP   1 0.222 1 0.039 1 0.216 2 0.075 1 0.071 1 0.074 1 0.088   1 0.044     1 0.087 1 0.067        
B1B95 1 0.036 1 0.169 1 0.014 1 0.157 1 0.005 1 0.008 1 0.008 1 0.019 1 0.019 1 0.020     1 0.021 1 0.002   1 0.018    
B3LYP 1 0.057 1 0.193 1 0.013 1 0.184 1 0.041 1 0.041 1 0.042 1 0.053   1 0.012   1 0.057 1 0.054 1 0.034 1 0.032 1 0.054 1 0.034 1 0.032
B3LYPultrafine                                 1 0.038  
B3PW91   1 0.178 1 0.006 1 0.165 1 0.017 1 0.017 1 0.018 1 0.027   1 0.011     1 0.029 1 0.009        
mPW1PW91 1 0.063 1 0.171 1 0.012 1 0.157 1 0.010 1 0.010 1 0.010 1 0.019   1 0.018     1 0.021 1 0.002        
M06-2X     1 0.015   1 0.006                          
PBEPBE   1 0.196 1 0.008 1 0.186 1 0.034 1 0.034 1 0.036 1 0.048   1 0.007     1 0.049 1 0.029   1 0.049 1 0.030  
PBEPBEultrafine         1 0.034                          
PBE1PBE         1 0.007                          
HSEh1PBE   1 0.174     1 0.012   1 0.012             1 0.004        
TPSSh         1 0.031   1 0.031     1 0.005       1 0.019        
wB97X-D     1 0.007   1 0.017   1 0.018   1 0.024     1 0.031 1 0.018 1 0.006     1 0.007  
B97D3   1 0.128     1 0.054       1 0.061               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 0.208 1 0.003 1 0.200 2 0.040 1 0.032 1 0.033 2 0.032   1 0.014   1 0.031 1 0.034 1 0.004 1 0.020 1 0.043 1 0.002 1 0.020
MP2=FULL   1 0.208 1 0.002 1 0.201 1 0.027 1 0.027 1 0.028 1 0.023   1 0.024     1 0.033 1 0.009 1 0.024 1 0.043    
MP3         1 0.045   1 0.060                      
MP3=FULL         1 0.055   1 0.056                      
MP4   1 0.233     1 0.050                 1 0.018        
B2PLYP         1 0.035                 1 0.025        
Configuration interaction CID   1 0.223 1 0.006 1 0.216 1 0.033     1 0.028                    
CISD   1 0.226 1 0.007 1 0.220 1 0.034     1 0.030                    
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 0.237 1 0.017 1 0.232 1 0.046 1 0.046 1 0.048 1 0.043   1 0.001     1 0.052 1 0.012        
QCISD(T)         1 0.053                          
Coupled Cluster CCD   1 0.232 1 0.015 1 0.226 1 0.044 1 0.044 1 0.046 1 0.040   1 0.001     1 0.049          
CCSD         1 0.046                          
CCSD(T)         1 0.053               1 0.060 1 0.021   1 0.068 1 0.022  
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 0.111   1 0.111   1 0.181 1 0.118
density functional B1B95 1 0.147          
B3LYP 1 0.167   1 0.167   1 0.229 1 0.170
Moller Plesset perturbation MP2 1 0.183   1 0.183   1 0.238 1 0.183
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.