National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
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IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.D.4. (XII.A.2.)

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 AM1 1 0.097
PM3 3 0.162
PM6 1 0.047
composite G2 2 0.005
G3 1 0.001
G3B3 1 0.052
G3MP2 1 0.001
G4 1 0.040
CBS-Q 1 0.016

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 1 0.005 2 0.162 2 0.011 2 0.145 2 0.005 2 0.005 2 0.005 2 0.008 1 0.008 2 0.025 2 0.009 1 0.017 2 0.016 2 0.005 2 0.008 2 0.017 2 0.005 2 0.008 1 0.017 2 0.005
density functional LSDA 1 0.038 2 0.157 2 0.028 1 0.147 1 0.000 2 0.000 2 0.001 1 0.012 2 0.012 2 0.029     2 0.011 2 0.009   2 0.012        
BLYP 1 0.083 2 0.222 2 0.039 2 0.216 3 0.074 2 0.071 2 0.074 2 0.088 1 0.087 2 0.044 1 0.065 1 0.091 2 0.087 2 0.067   1 0.086 1 0.068   1 0.087 1 0.068
B1B95 2 0.036 1 0.169 2 0.014 2 0.157 2 0.005 2 0.008 2 0.008 2 0.019 2 0.019 2 0.020 1 0.005 1 0.020 2 0.021 2 0.002   2 0.018 1 0.000   1 0.018 1 0.000
B3LYP 2 0.057 2 0.193 2 0.013 2 0.184 2 0.041 2 0.041 2 0.042 2 0.053 1 0.052 2 0.012 1 0.031 1 0.057 2 0.054 2 0.034 2 0.032 2 0.054 2 0.034 2 0.032 1 0.054 1 0.034
B3LYPultrafine   1 0.194     1 0.040 1 0.040 1 0.042 1 0.052   1 0.012 1 0.031 1 0.057 1 0.053 1 0.034   1 0.053 1 0.038   1 0.054 1 0.034
B3PW91 1 0.045 2 0.178 2 0.006 2 0.165 2 0.017 2 0.017 2 0.018 2 0.027 1 0.026 2 0.011 1 0.007 1 0.031 2 0.029 2 0.009   1 0.029 1 0.010   1 0.030 1 0.010
mPW1PW91 2 0.063 2 0.171 2 0.012 2 0.157 2 0.010 2 0.010 2 0.010 2 0.019 1 0.018 2 0.018 1 0.000 1 0.023 2 0.021 2 0.002   1 0.022 1 0.003   1 0.022 1 0.003
M06-2X 1 0.023 1 0.176 2 0.001 1 0.146 1 0.006 1 0.004 1 0.004 1 0.015 1 0.015 1 0.020 1 0.004 1 0.023 1 0.017 1 0.002   1 0.019 1 0.003   1 0.020 1 0.003
PBEPBE 1 0.061 2 0.196 2 0.008 2 0.186 2 0.034 2 0.034 2 0.036 2 0.048 1 0.048 2 0.007 1 0.026 1 0.052 2 0.049 2 0.029   2 0.049 2 0.030   1 0.049 1 0.030
PBEPBEultrafine   1 0.196     2 0.034 1 0.034 1 0.035 1 0.048   1 0.007 1 0.026 1 0.052 1 0.048 1 0.029   1 0.048 1 0.030   1 0.049 1 0.030
PBE1PBE 1 0.034 1 0.014 1 0.014 1 0.157 1 0.007 1 0.007 1 0.008 1 0.016 1 0.016 1 0.021 1 0.003 1 0.021 1 0.019 1 0.000   1 0.019 1 0.000   1 0.020 1 0.000
HSEh1PBE 1 0.036 2 0.174 1 0.011 1 0.162 2 0.012 1 0.011 1 0.012 1 0.022 1 0.022 1 0.017 1 0.002 1 0.027 1 0.024 2 0.004   1 0.024 1 0.005   1 0.025 1 0.005
TPSSh 1 0.051 1 0.185 1 0.001 1 0.172 1 0.031 1 0.021 1 0.031 1 0.032 1 0.032 2 0.007 1 0.011 1 0.037 1 0.035 1 0.019 1 0.012 1 0.035 1 0.015 1 0.013 1 0.036 1 0.015
wB97X-D 1 0.037 1 0.162 2 0.010 1 0.149 2 0.013 1 0.006 2 0.013 1 0.016 2 0.020 1 0.022 1 0.002 2 0.026 2 0.017 2 0.004 1 0.001 1 0.018 2 0.005 1 0.001 1 0.019 1 0.001
B97D3 1 0.075 2 0.207 1 0.019 1 0.196 2 0.048 1 0.048 2 0.050 1 0.063 2 0.063 1 0.019 2 0.041 2 0.067 1 0.061 2 0.042 1 0.040 1 0.062 2 0.044 1 0.040 1 0.063 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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.030 2 0.208 2 0.003 2 0.200 3 0.038 2 0.032 2 0.033 3 0.030 1 0.027 2 0.014 1 0.000 1 0.031 2 0.034 2 0.004 2 0.020 2 0.043 2 0.002 2 0.020 1 0.044 1 0.003
MP2=FULL 1 0.030 2 0.208 2 0.002 2 0.201 2 0.027 2 0.027 2 0.028 2 0.023 1 0.023 2 0.024 1 0.012 1 0.031 2 0.033 2 0.009 2 0.024 2 0.043 1 0.012 1 0.025 1 0.044 1 0.014
MP3         2 0.045   1 0.060       1 0.014 1 0.045 1 0.049 1 0.012         1 0.059 1 0.013
MP3=FULL   1 0.222 1 0.014 1 0.216 1 0.055 1 0.040 1 0.056 1 0.037 1 0.037 1 0.008 1 0.006 1 0.046 1 0.048 1 0.008   1 0.059 1 0.005   1 0.060 1 0.003
MP4   2 0.233     2 0.050       1 0.048   1 0.020 1 0.053 1 0.056 2 0.018   1 0.065 1 0.019   1 0.066 1 0.018
MP4=FULL   1 0.233     1 0.044       1 0.044   1 0.010   1 0.055 1 0.011   1 0.065 1 0.008   1 0.066 1 0.006
B2PLYP 1 0.043 1 0.197 1 0.007 1 0.189 1 0.035 1 0.034 1 0.036 1 0.040 1 0.040 1 0.000 1 0.018 1 0.046 1 0.044 1 0.025   1 0.047 1 0.020   1 0.048 1 0.020
B2PLYP=FULL 1 0.043 1 0.197 1 0.007 1 0.189 1 0.033 1 0.033 1 0.035 1 0.039 1 0.039 1 0.003 1 0.015 1 0.046 1 0.043 1 0.017   1 0.047 1 0.017   1 0.048 1 0.016
B2PLYP=FULLultrafine 1 0.043 1 0.197 1 0.007 1 0.189 1 0.033 1 0.033 1 0.035 1 0.039 1 0.039 1 0.003 1 0.015 1 0.046 1 0.043 1 0.017   1 0.047 1 0.017   1 0.048 1 0.016
Configuration interaction CID   2 0.223 2 0.006 2 0.216 2 0.033     2 0.028     1 0.000   1 0.037 1 0.004         1 0.042 1 0.005
CISD   2 0.226 2 0.007 2 0.220 2 0.034     2 0.030     1 0.001   1 0.038 1 0.004         1 0.043 1 0.004
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 0.237 2 0.017 2 0.232 2 0.046 2 0.046 2 0.048 2 0.043 1 0.043 2 0.001 1 0.015 1 0.047 2 0.052 2 0.012   1 0.059 1 0.013   1 0.060 1 0.012
QCISD(T)         2 0.053     1 0.052     1 0.023 1 0.057 1 0.061 1 0.020   1 0.069 1 0.022   1 0.070 1 0.021
QCISD(T)=FULL         1 0.048   1 0.050       1 0.013   1 0.060 1 0.015 1 0.002 1 0.069 1 0.011 1 0.003 1 0.070 1 0.009
Coupled Cluster CCD   2 0.232 2 0.015 2 0.226 2 0.044 2 0.044 2 0.046 2 0.040 1 0.040 2 0.001 1 0.012 1 0.044 2 0.049 1 0.010   1 0.056 1 0.011   1 0.057 1 0.010
CCSD         2 0.046 1 0.046 1 0.048 1 0.042 1 0.042 1 0.001 1 0.014 1 0.047 1 0.052 1 0.012 1 0.006 1 0.059 1 0.013 1 0.006 1 0.060 1 0.012
CCSD=FULL         1 0.041         1 0.008 1 0.004 1 0.047 1 0.051 1 0.007 1 0.010 1 0.059 1 0.003 1 0.011 1 0.060 1 0.001
CCSD(T)         2 0.053 1 0.053 1 0.055 1 0.052 1 0.052 1 0.009 1 0.023 1 0.057 2 0.060 2 0.021 1 0.002 2 0.068 2 0.022 1 0.003 1 0.070 1 0.021
CCSD(T)=FULL         1 0.048           1 0.012 1 0.056 1 0.060 1 0.015 1 0.002 1 0.069 1 0.012 1 0.004 1 0.070 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-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 0.111   2 0.111   2 0.181 2 0.118 1 0.009   2 0.004
ROHF             1 0.009    
density functional LSDA             1 0.006    
BLYP             1 0.068   1 0.069
B1B95 2 0.147           1 0.000   1 0.000
B3LYP 2 0.167   2 0.167   2 0.229 2 0.170 1 0.034   2 0.038
B3LYPultrafine             1 0.034   1 0.035
B3PW91             1 0.010   1 0.010
mPW1PW91             1 0.002   1 0.003
M06-2X             1 0.004   1 0.005
PBEPBE             1 0.030   2 0.032
PBEPBEultrafine             1 0.030   1 0.030
PBE1PBE             1 0.000   1 0.000
HSEh1PBE             1 0.005   1 0.005
TPSSh             1 0.015   1 0.016
wB97X-D 1 0.125   1 0.125   1 0.188 1 0.127 1 0.000   1 0.001
B97D3             1 0.045   1 0.044
Moller Plesset perturbation MP2 2 0.183   2 0.183   2 0.238 2 0.183 1 0.008   2 0.005
MP2=FULL             1 0.010   1 0.010
MP3             1 0.009   1 0.010
MP3=FULL             1 0.007   1 0.008
MP4             1 0.014   1 0.016
MP4=FULL             1 0.011   1 0.012
B2PLYP             1 0.018   1 0.019
B2PLYP=FULL             1 0.017   1 0.018
B2PLYP=FULLultrafine             1 0.017   1 0.018
Configuration interaction CID             1 0.008   1 0.009
CISD             1 0.007   1 0.008
Quadratic configuration interaction QCISD             1 0.009   1 0.011
QCISD(T)             1 0.018   1 0.019
QCISD(T)=FULL             1 0.015   1 0.015
Coupled Cluster CCD             1 0.007   1 0.008
CCSD             1 0.009   1 0.010
CCSD=FULL             1 0.006   1 0.007
CCSD(T)             1 0.018   1 0.019
CCSD(T)=FULL             1 0.015   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.