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Comparison of experiment and theory for rOBr

18 10 23 14 56
Species with coordinate rOBr
Species Name
BrO Bromine monoxide
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 2 0.107
PM3 2 0.064
PM6 2 0.086
composite G2 2 0.044
G3 2 0.043
G3B3 2 0.036
G4 2 0.016
CBS-Q 2 0.041

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-pVDZ daug-cc-pVTZ
hartree fock HF 2 0.183 2 0.891 2 0.125 2 0.885 2 0.044 2 0.044 2 0.036 2 0.044 2 0.044 2 0.024 2 0.023 2 0.033 2 0.057 2 0.023 2 0.023 2 0.041 2 0.022 2 0.022 2 0.040 2 0.022
ROHF   2 0.214 2 0.142 2 0.272 2 0.051 2 0.051 2 0.043 2 0.047 2 0.047   2 0.018 2 0.041 2 0.069 2 0.019 2 0.017 2 0.057 2 0.019 2 0.016 2 0.055 2 0.019
density functional LSDA 1 0.117   1 0.042 1 0.119 1 0.010 1 0.010 1 0.003 1 0.012 1 0.012 1 0.031   1 0.000 1 0.020 1 0.015   1 0.009 1 0.017      
BLYP 2 0.153 2 0.136 2 0.093 2 0.164 2 0.062 2 0.062 2 0.055 2 0.064 2 0.064 2 0.022 2 0.035 2 0.053 2 0.071 2 0.038   2 0.060 2 0.036   2 0.059 2 0.036
B1B95 2 0.116 2 0.053 2 0.053 2 0.118 2 0.015 2 0.015 2 0.008 2 0.016 2 0.016 2 0.021 2 0.013 2 0.008 2 0.024 2 0.011   1 0.016 2 0.011   2 0.013 2 0.011
B3LYP 2 0.129 2 0.112 2 0.071 2 0.137 2 0.035 2 0.035 2 0.028 2 0.036 2 0.036 2 0.004 2 0.008 2 0.025 2 0.044 2 0.011 2 0.007 2 0.034 2 0.009 2 0.006 2 0.033 2 0.009
B3LYPultrafine   2 0.112     2 0.035 2 0.035 2 0.028 2 0.036   2 0.004 2 0.008 2 0.025 2 0.044 2 0.011   2 0.034 2 0.009   2 0.033 2 0.009
B3PW91 2 0.124 2 0.103 2 0.060 2 0.126 2 0.024 2 0.024 2 0.016 2 0.024 2 0.024 2 0.014 2 0.005 2 0.014 2 0.032 2 0.004   2 0.022 2 0.003   2 0.021 2 0.004
mPW1PW91 2 0.119 2 0.099 2 0.056 2 0.121 2 0.019 2 0.019 2 0.012 2 0.020 2 0.020 2 0.019 2 0.010 2 0.011 2 0.028 2 0.008   2 0.017 2 0.009   2 0.016 2 0.009
M06-2X 2 0.105 2 0.099 2 0.055 2 0.116 2 0.016 2 0.016 2 0.009 2 0.019 2 0.019 2 0.020 2 0.012 2 0.010 2 0.026 2 0.011   2 0.015 2 0.011   2 0.014 2 0.011
PBEPBE 2 0.142 2 0.121 2 0.076 2 0.146 2 0.042 2 0.042 2 0.036 2 0.043 2 0.043 2 0.007 2 0.016 2 0.033 2 0.050 2 0.018   2 0.041 2 0.017   2 0.040 2 0.017
PBEPBEultrafine   2 0.121     2 0.042 2 0.042 2 0.036 2 0.043   2 0.007 2 0.016 2 0.033 2 0.050 2 0.018   2 0.041 2 0.017   2 0.040 2 0.017
PBE1PBE 2 0.118 2 0.055 2 0.055 2 0.120 2 0.018 2 0.018 2 0.011 2 0.019 2 0.019 2 0.020 2 0.011 2 0.010 2 0.026 2 0.009   2 0.016 2 0.010   2 0.015 2 0.010
HSEh1PBE 2 0.120 2 0.101 2 0.058 2 0.123 2 0.020 2 0.020 2 0.013 2 0.022 2 0.022 2 0.018 2 0.009 2 0.012 2 0.029 2 0.007   2 0.019 2 0.007   2 0.017 2 0.008
TPSSh 2 0.133 2 0.113 2 0.071 2 0.135 2 0.034 2 0.034 2 0.027 2 0.034 2 0.034 2 0.005 2 0.007 2 0.024 2 0.042 2 0.009 2 0.006 2 0.032 2 0.008 2 0.005 2 0.031 2 0.007
wB97X-D 2 0.116 2 0.093 2 0.052 2 0.114 2 0.013 2 0.013 2 0.006 2 0.015 2 0.015 2 0.024 2 0.016 2 0.008 2 0.022 2 0.014 2 0.017 2 0.011 2 0.014 2 0.017 2 0.010 2 0.014
B97D3 2 0.148 2 0.122 2 0.076 2 0.150 2 0.044 2 0.044 2 0.037 2 0.044 2 0.044 2 0.006 2 0.016 2 0.033 2 0.052 2 0.018 2 0.014 2 0.043 2 0.017 2 0.014 2 0.042 2 0.017
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2 0.090 2 0.060 2 0.048 2 0.062 2 0.033 2 0.033 2 0.031 2 0.039 2 0.039 2 0.042 2 0.040 2 0.036 2 0.037 2 0.040 2 0.044 2 0.030 2 0.041 2 0.046 2 0.030 2 0.041
MP2=FULL 2 0.090 2 0.060 2 0.048 2 0.061 2 0.032 2 0.032 2 0.030 2 0.038 2 0.038 2 0.048 2 0.042 2 0.036 2 0.037 2 0.042 2 0.046 2 0.030 2 0.045 2 0.049 2 0.030 2 0.048
ROMP2 2 0.103 2 0.078 2 0.078 2 0.130 2 0.057 2 0.057 2 0.056 2 0.061 2 0.061 2 0.057 2 0.059 2 0.060 2 0.062 2 0.058   2 0.056     2 0.056 2 0.059
MP3         1 0.053   1 0.051         1 0.038 1 0.058 1 0.011            
MP3=FULL         1 0.048   1 0.040         1 0.038 1 0.058 1 0.007            
MP4   1 0.097     1 0.050       1 0.045     1 0.033 1 0.056 1 0.005   1 0.042 1 0.002      
MP4=FULL   1 0.097     1 0.047       1 0.045       1 0.055 1 0.000   1 0.040 1 0.009      
B2PLYP 2 0.123 2 0.112 2 0.073 2 0.132 2 0.033 2 0.033 2 0.026 2 0.031 2 0.031 2 0.010 2 0.002 2 0.020 2 0.041 2 0.002   2 0.030 2 0.003   2 0.028 2 0.003
B2PLYP=FULL 2 0.123 2 0.112 2 0.073 2 0.132 2 0.033 2 0.033 2 0.025 2 0.031 2 0.031 2 0.013 2 0.003 2 0.020 2 0.041 2 0.001   2 0.029 2 0.004   2 0.028 2 0.004
B2PLYP=FULLultrafine 2 0.123 2 0.112 2 0.073 2 0.132 2 0.033 2 0.033 2 0.025 2 0.031 2 0.031 2 0.013 2 0.003 2 0.020 2 0.041 2 0.001   2 0.029 2 0.004   2 0.028 2 0.004
Configuration interaction CID   2 0.077 2 0.060 2 0.086 2 0.038     2 0.041     2 0.034   2 0.043 2 0.034         2 0.033 2 0.035
CISD   2 0.119 2 0.074 2 0.144 2 0.037     2 0.036     2 0.025   2 0.043 2 0.026         2 0.029 2 0.027
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2 0.200 2 0.134 2 0.228 2 0.079 2 0.079 2 0.069 2 0.067 2 0.067 2 0.009 2 0.018 2 0.053 2 0.087 2 0.017   2 0.069 2 0.015   2 0.066 2 0.014
QCISD(T)         2 0.066     2 0.058     2 0.014 2 0.045 2 0.076 2 0.015   2 0.059 2 0.013   2 0.056 2 0.012
QCISD(T)=FULL         2 0.063   2 0.054       2 0.011   2 0.074 2 0.010 2 0.004 2 0.056 2 0.005 2 0.003 2 0.052 2 0.003
Coupled Cluster CCD   2 0.075 2 0.060 2 0.081 2 0.040 2 0.040 2 0.036 2 0.042 2 0.042 2 0.033 2 0.033 2 0.036 2 0.044 2 0.033   2 0.035 2 0.033   2 0.034 2 0.033
CCSD         2 0.049 2 0.049 2 0.041 2 0.041 2 0.041 2 0.008 2 0.005 2 0.030 2 0.056 2 0.006 2 0.009 2 0.041 2 0.005 2 0.011 2 0.038 2 0.005
CCSD=FULL         2 0.047         2 0.016 2 0.006 2 0.029 2 0.055 2 0.007 2 0.011 2 0.038 2 0.009 2 0.015 2 0.036 2 0.013
CCSD(T)         2 0.057 2 0.057 2 0.048 2 0.048 2 0.048 2 0.001 2 0.008 2 0.037 2 0.064 2 0.009 2 0.002 2 0.049 2 0.006 2 0.003 2 0.047 2 0.005
CCSD(T)=FULL         2 0.054           2 0.005 2 0.036 2 0.063 2 0.006 2 0.002 2 0.046 2 0.001 2 0.007 2 0.044 2 0.005
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-pVDZ 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 2 4.458   2 4.463   2 4.471 2 2.953 2 0.023   2 0.023
ROHF             2 0.022   2 0.019
density functional LSDA             2 0.009    
BLYP             2 0.039   2 0.036
B1B95             2 0.009   2 0.012
B3LYP 2 0.146   2 0.145   2 0.153 2 0.141 2 0.012   2 0.009
B3LYPultrafine             2 0.012   2 0.009
B3PW91             2 0.004   2 0.004
mPW1PW91             2 0.007   2 0.009
M06-2X             2 0.009   2 0.012
PBEPBE             2 0.019   2 0.017
PBEPBEultrafine             2 0.019   2 0.017
PBE1PBE             2 0.008   2 0.010
HSEh1PBE             2 0.006   2 0.008
TPSSh             2 0.010   2 0.008
wB97X-D 2 0.124   2 0.124   2 0.133 2 0.121 2 0.012   2 0.015
B97D3             2 0.021   2 0.017
Moller Plesset perturbation MP2 2 0.061   2 0.061   2 0.069 2 0.062 2 0.041   2 0.039
MP2=FULL             2 0.042   2 0.041
ROMP2             2 0.060   2 0.058
MP3             2 0.033    
MP3=FULL             2 0.034    
MP4             2 0.020    
MP4=FULL             2 0.021    
B2PLYP             2 0.003   2 0.001
B2PLYP=FULL             2 0.002   2 0.001
B2PLYP=FULLultrafine             2 0.002   2 0.001
Configuration interaction CID             2 0.035   2 0.034
CISD             2 0.027   2 0.027
Quadratic configuration interaction QCISD             2 0.020   2 0.018
QCISD(T)             2 0.016   2 0.016
QCISD(T)=FULL             2 0.013   2 0.012
Coupled Cluster CCD             2 0.034   2 0.032
CCSD             2 0.007   2 0.006
CCSD=FULL             2 0.007   2 0.006
CCSD(T)             2 0.010   2 0.009
CCSD(T)=FULL             2 0.007   2 0.007
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.