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Comparison of experiment and theory for rBrO

18 10 23 14 56
Species with coordinate rBrO
Species Name
HOBr Hypobromous acid
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 0.041
PM3 1 0.008
PM6 1 0.014
composite G2 1 0.025
G3 1 0.025
G3B3 1 0.028
G4 1 0.005
CBS-Q 1 0.030

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 daug-cc-pVTZ
hartree fock HF 1 0.004 1 0.011 1 0.009 1 0.040 1 0.025 1 0.026   1 0.028 1 0.026 1 0.066 1 0.053 1 0.038 1 0.019 1 0.053 1 0.056 1 0.030 1 0.053 1 0.056 1 0.054
density functional LSDA 1 0.049 1 0.061 1 0.021 1 0.092 1 0.007 1 0.006 1 0.003 1 0.012 1 0.014 1 0.038   1 0.004 1 0.013 1 0.015   1 0.007 1 0.015    
BLYP 1 0.096 1 0.120 1 0.079 1 0.151 1 0.055 1 0.069 1 0.067 1 0.077 1 0.078 1 0.022   1 0.068 1 0.075 1 0.049          
B1B95 1 0.050   1 0.022 1 0.087 1 0.007 1 0.007 1 0.005 1 0.010 1 0.012 1 0.036   1 0.001 1 0.013 1 0.016   1 0.004 1 0.019    
B3LYP 1 0.065 1 0.080 1 0.046 1 0.112 1 0.035 1 0.033 1 0.029 1 0.038 1 0.039 1 0.013   1 0.029 1 0.039 1 0.011 1 0.007 1 0.030 1 0.010 1 0.007  
B3LYPultrafine         1 0.032               1 0.036 1 0.008   1 0.028 1 0.005    
B3PW91 1 0.059 1 0.068 1 0.033 1 0.098 1 0.019 1 0.017 1 0.012 1 0.022 1 0.023 1 0.026   1 0.012 1 0.024 1 0.006     1 0.009    
mPW1PW91 1 0.051 1 0.059 1 0.025 1 0.089 1 0.011 1 0.009 1 0.004 1 0.013 1 0.015 1 0.033   1 0.004 1 0.016 1 0.013   1 0.007 1 0.014    
M06-2X 1 0.029 1 0.051 1 0.020 1 0.073 1 0.001 1 0.000 1 0.005 1 0.006 1 0.007 1 0.041 1 0.020 1 0.001 1 0.008 1 0.019   1 0.000 1 0.019    
PBEPBE 1 0.082 1 0.098 1 0.057 1 0.128 1 0.046 1 0.044 1 0.041 1 0.051 1 0.053 1 0.002 1 0.023 1 0.042 1 0.050 1 0.023   1 0.042 1 0.023    
PBEPBEultrafine         1 0.043               1 0.047 1 0.020   1 0.039 1 0.020    
PBE1PBE 1 0.050   1 0.024 1 0.089 1 0.009 1 0.009 1 0.003 1 0.012 1 0.014 1 0.035   1 0.002 1 0.015 1 0.015   1 0.006 1 0.016    
HSEh1PBE 1 0.052 1 0.061 1 0.027 1 0.092 1 0.013 1 0.011 1 0.006 1 0.016 1 0.017 1 0.032   1 0.006 1 0.018 1 0.012   1 0.009 1 0.012    
TPSSh   1 0.083 1 0.046 1 0.109 1 0.023 1 0.029 1 0.019 1 0.035   1 0.019     1 0.036 1 0.001   1 0.027 1 0.007    
wB97X-D     1 0.023   1 0.002   1 0.002   1 0.006     1 0.002 1 0.002 1 0.019     1 0.019    
B97D3   1 0.085     1 0.036   1 0.033   1 0.039   1 0.016 1 0.044   1 0.015     1 0.025   1 0.021
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.046 1 0.082 1 0.051 1 0.119 1 0.026 1 0.030 1 0.029 1 0.020 1 0.026 1 0.028   1 0.017 1 0.032 1 0.016 1 0.015 1 0.025 1 0.015 1 0.018  
MP2=FULL 1 0.046 1 0.081 1 0.051 1 0.118 1 0.023 1 0.027 1 0.025 1 0.023 1 0.025 1 0.040   1 0.017 1 0.031 1 0.019 1 0.018 1 0.022 1 0.024 1 0.023  
MP3         1 0.030   1 0.024                        
MP3=FULL         1 0.022   1 0.018                        
MP4 1 0.072 1 0.102     1 0.046       1 0.044     1 0.033 1 0.049 1 0.004   1 0.037 1 0.003    
MP4=FULL   1 0.102     1 0.043       1 0.043       1 0.047 1 0.001   1 0.034 1 0.007    
B2PLYP 1 0.055 1 0.079 1 0.046 1 0.115 1 0.025 1 0.031 1 0.028 1 0.032 1 0.034 1 0.020   1 0.024 1 0.036 1 0.002   1 0.029 1 0.001    
B2PLYP=FULL 1 0.055 1 0.079 1 0.046 1 0.115 1 0.032 1 0.030 1 0.027 1 0.032 1 0.034 1 0.020   1 0.024 1 0.035 1 0.002   1 0.028 1 0.000    
B2PLYP=FULLultrafine         1 0.030               1 0.034 1 0.001     1 0.001    
Configuration interaction CID   1 0.072 1 0.036 1 0.105 1 0.015     1 0.005                      
CISD   1 0.078 1 0.039 1 0.112 1 0.018     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 daug-cc-pVTZ
Quadratic configuration interaction QCISD 1 0.077 1 0.097 1 0.057 1 0.134 1 0.030 1 0.035 1 0.031 1 0.029 1 0.031 1 0.025   1 0.019 1 0.039 1 0.015   1 0.025 1 0.016    
QCISD(T)         1 0.049       1 0.045 1 0.011   1 0.032 1 0.052 1 0.003   1 0.037 1 0.000    
Coupled Cluster CCD 1 0.075 1 0.088 1 0.052 1 0.122 1 0.026 1 0.029 1 0.024 1 0.022 1 0.024 1 0.026   1 0.012 1 0.032 1 0.015   1 0.019 1 0.019    
CCSD         1 0.030       1 0.030 1 0.025   1 0.017 1 0.038 1 0.015 1 0.020 1 0.024 1 0.017 1 0.024  
CCSD=FULL         1 0.027         1 0.038   1 0.017 1 0.036 1 0.019 1 0.023 1 0.021 1 0.025 1 0.029  
CCSD(T)         1 0.049       1 0.045 1 0.011   1 0.032 1 0.052 1 0.002 1 0.006 1 0.037 1 0.001 1 0.009  
CCSD(T)=FULL         1 0.046             1 0.031 1 0.050 1 0.001 1 0.009 1 0.034 1 0.010 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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.047   1 0.045   1 0.052 1 0.038     1 0.055
density functional B1B95 1 0.097                
B3LYP 1 0.118   1 0.115   1 0.120 1 0.107     1 0.006
PBEPBE                 1 0.014
Moller Plesset perturbation MP2 1 0.131   1 0.125   1 0.129 1 0.117     1 0.015
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.