return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rBrO

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 2 0.008
PM6 2 0.014
composite G2 2 0.025
G3 1 0.025
G3B3 1 0.028
G4 1 0.005
CBS-Q 2 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
hartree fock HF 2 0.004 2 0.011 2 0.009 2 0.040 3 0.025 2 0.026 2 0.033 2 0.028 2 0.026 2 0.066 2 0.053 2 0.038 2 0.019 2 0.053 2 0.056 2 0.030 2 0.053 2 0.056
density functional LSDA 2 0.054 2 0.045 2 0.021 2 0.092 2 0.007 2 0.006 2 0.003 2 0.012 2 0.014 2 0.038   1 0.004 2 0.013 2 0.015   2 0.007 1 0.015  
SVWN   2 0.061     2 0.007 1 0.006 2 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 2 0.096 2 0.120 2 0.079 2 0.151 3 0.066 2 0.069 2 0.067 2 0.077 2 0.078 2 0.022   1 0.068 2 0.075 2 0.049        
B1B95 1 0.050 1 0.022 1 0.022 1 0.087 1 0.007 1 0.007 2 0.005 1 0.010 1 0.012 1 0.036   1 0.001 1 0.013 1 0.016   1 0.004 2 0.018  
B3LYP 2 0.065 1 0.080 2 0.046 2 0.112 2 0.035 2 0.033 2 0.029 2 0.038 2 0.039 2 0.013   2 0.029 2 0.039 2 0.011 2 0.007 2 0.030 2 0.010 2 0.007
B3LYPultrafine         1 0.032               1 0.036 1 0.008   1 0.028 1 0.005  
B3PW91 2 0.059 2 0.068 2 0.033 2 0.098 2 0.019 2 0.017 2 0.012 2 0.022 2 0.023 2 0.026   1 0.012 2 0.024 2 0.006     1 0.009  
mPW1PW91 2 0.051 2 0.059 2 0.025 2 0.089 2 0.011 2 0.009 2 0.004 2 0.013 2 0.015 2 0.033   1 0.004 2 0.016 2 0.013   1 0.007 1 0.014  
M06-2X 1 0.029 1 0.051 2 0.014 1 0.073 2 0.001 1 0.000 1 0.005 1 0.006 1 0.007 2 0.039   1 0.001 1 0.008 2 0.018   1 0.000 2 0.019  
PBEPBE 2 0.082 2 0.098 2 0.057 2 0.128 2 0.046 2 0.044 2 0.041 2 0.051 2 0.053 2 0.002 2 0.023 1 0.042 2 0.050 2 0.023   1 0.042 2 0.022  
PBEPBEultrafine         3 0.043               1 0.047 1 0.020   1 0.039 1 0.020  
PBE1PBE 1 0.050 1 0.024 1 0.024 1 0.089 2 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 2 0.061 1 0.027 1 0.092 2 0.013 1 0.011 2 0.006 1 0.016 1 0.017 1 0.032   1 0.006 1 0.018 2 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 0.039               1 0.016  
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 0.046 2 0.082 2 0.051 2 0.119 4 0.029 2 0.030 4 0.028 3 0.023 2 0.026 3 0.024   2 0.017 2 0.032 3 0.012 1 0.015 2 0.025 3 0.013 1 0.018
MP2=FULL 2 0.046 2 0.081 2 0.051 2 0.118 3 0.027 2 0.027 2 0.025 2 0.023 2 0.025 3 0.037   1 0.017 2 0.031 3 0.015 1 0.018 2 0.023 2 0.022 1 0.023
MP3         2 0.030   1 0.024                      
MP3=FULL         1 0.022   1 0.018                      
MP4 2 0.072 2 0.102     2 0.046       1 0.044     1 0.033 1 0.049 2 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 3 0.031 1 0.031 1 0.028 1 0.032 1 0.034 2 0.019   1 0.024 1 0.036 2 0.002   1 0.029 2 0.002  
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                          
Configuration interaction CID   2 0.072 1 0.036 1 0.105 2 0.015     1 0.005                    
CISD   2 0.078 1 0.039 1 0.112 2 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
Quadratic configuration interaction QCISD 2 0.077 2 0.097 1 0.057 2 0.134 3 0.035 2 0.035 2 0.031 2 0.029 2 0.031 3 0.023   1 0.019 2 0.039 3 0.012   1 0.025 2 0.015  
QCISD(T)         2 0.049       2 0.045 2 0.011   1 0.032 1 0.052 1 0.003   1 0.037 1 0.000  
Coupled Cluster CCD 2 0.075 2 0.088 1 0.052 2 0.122 3 0.029 2 0.029 2 0.024 2 0.022 2 0.024 2 0.026   1 0.012 2 0.032 2 0.015   1 0.019 1 0.019  
CCSD         3 0.034       1 0.030 2 0.025   1 0.017 1 0.038 2 0.013 1 0.020 1 0.024 2 0.016 1 0.024
CCSD=FULL         2 0.030         1 0.038   1 0.017 1 0.036 2 0.017 1 0.023 1 0.021 2 0.025 1 0.029
CCSD(T)         2 0.049       2 0.045 2 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

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 0.047   2 0.045   2 0.052 2 0.038
density functional B1B95 2 0.097          
B3LYP 2 0.118   2 0.115   2 0.120 2 0.107
Moller Plesset perturbation MP2 2 0.131   2 0.125   2 0.129 2 0.117
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.