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Comparison of experiment and theory for rHBr

Species with coordinate rHBr
Species Name
HBr hydrogen bromide
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 1 0.054
PM3 1 0.105
PM6 2 0.237
composite G2 2 0.003
G3B3 2 0.022
G4 2 0.009

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 0.022 2 0.016 2 0.003 2 0.006 4 0.004 2 0.017 2 0.016 2 0.005 1 0.011 2 0.019 1 0.007 2 0.010 2 0.005 2 0.009 2 0.010 2 0.004 2 0.008 2 0.010
density functional LSDA 2 0.046 2 0.039 2 0.026 2 0.034 2 0.030 2 0.011 2 0.013 2 0.028 2 0.020 2 0.007     2 0.026 2 0.019 1 0.021 2 0.026 1 0.022 1 0.021
SVWN   2 0.054     2 0.030   2 0.013         2 0.018            
BLYP 1 0.065 1 0.055 2 0.032 2 0.040 4 0.038 2 0.016 2 0.019 2 0.034 1 0.027 2 0.013     2 0.033 2 0.023   1 0.030    
B1B95 2 0.037 2 0.025 2 0.012 2 0.015 2 0.015 2 0.005 2 0.002 2 0.013 2 0.005 2 0.007     2 0.011 2 0.004 1 0.004 2 0.010 2 0.004 1 0.005
B3LYP 2 0.041 2 0.042 2 0.019 2 0.024 2 0.023 2 0.004 2 0.006 2 0.020 1 0.013 2 0.001   2 0.010 2 0.019 2 0.011 2 0.010 2 0.019 2 0.011 2 0.010
B3LYPultrafine         1 0.022                       2 0.012  
B3PW91 1 0.051 2 0.039 2 0.016 2 0.019 2 0.018 2 0.001 2 0.001 2 0.017 1 0.010 2 0.004     2 0.014 2 0.008   1 0.014 1 0.008  
mPW1PW91 2 0.042 2 0.035 2 0.013 2 0.015 2 0.015 2 0.004 2 0.002 2 0.014 1 0.007 2 0.007     2 0.011 2 0.005   1 0.011    
M06-2X     2 0.022   2 0.016         1 0.006       1 0.007     1 0.007  
PBEPBE 1 0.063 2 0.054 2 0.028 2 0.034 2 0.030 2 0.011 2 0.013 2 0.029 1 0.024 2 0.008 1 0.018   2 0.027 2 0.020 1 0.021 1 0.025 1 0.018 1 0.021
PBEPBEultrafine         1 0.031                          
PBE1PBE         2 0.016                          
HSEh1PBE   2 0.038     2 0.017   2 0.000             2 0.007        
TPSSh         2 0.022   2 0.002     2 0.004       2 0.010        
wB97X-D     2 0.016   2 0.019   2 0.002   2 0.007     2 0.005 2 0.002 2 0.006     2 0.006  
B97D3   2 0.037     2 0.027       2 0.016               2 0.013  
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   2 0.033 2 0.014 2 0.016 5 0.024 2 0.010 2 0.008 4 0.014 1 0.006 3 0.012   2 0.008 2 0.003 2 0.009 1 0.011 2 0.005 2 0.009 1 0.011
MP2=FULL   2 0.033 2 0.014 2 0.016 3 0.022 2 0.012 2 0.010 2 0.012 1 0.008 3 0.021     2 0.002 2 0.014 1 0.014 1 0.005 1 0.019  
MP3         2 0.025   2 0.008                      
MP3=FULL         2 0.031   2 0.007                      
MP4   2 0.044     2 0.027       1 0.002         2 0.004        
B2PLYP         2 0.022         1 0.007       2 0.004     1 0.003  
Configuration interaction CID   2 0.044 2 0.017 2 0.024 2 0.024     2 0.017                    
CISD   2 0.047 2 0.018 2 0.026 2 0.025     2 0.018                    
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   2 0.049 2 0.021 2 0.028 3 0.030 2 0.006 2 0.003 2 0.021 1 0.000 3 0.007     2 0.007 3 0.004     1 0.004  
QCISD(T)         2 0.029               1 0.007 1 0.003   1 0.010 1 0.003  
Coupled Cluster CCD   2 0.045 2 0.020 2 0.025 3 0.029 2 0.007 2 0.005 2 0.020 1 0.002 2 0.008     2 0.006 1 0.007   1 0.007 1 0.007  
CCSD         3 0.030         1 0.007       1 0.004     1 0.004  
CCSD=FULL         1 0.034         1 0.016       1 0.009     1 0.013  
CCSD(T)         1 0.030           1 0.008   2 0.008 2 0.002   2 0.011 2 0.003  
CCSD(T)=FULL         2 0.029               1 0.009 1 0.005   1 0.010 1 0.009  
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 2 0.015   2 0.019   2 0.024 2 0.012
density functional B1B95 1 0.043          
B3LYP 2 0.045   2 0.048   2 0.049 2 0.040
Moller Plesset perturbation MP2 2 0.035   2 0.039   2 0.040 2 0.030
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.