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Comparison of experiment and theory for rCBr

Species with coordinate rCBr
Species Name
CH3Br methyl bromide
CH2Br2 dibromomethane
C2H5Br Ethyl bromide
CH2BrCl Methane, bromochloro-
CHBr3 bromoform
CBrCl3 Methane, bromotrichloro-
CF3Br Bromotrifluoromethane
C6H5Br bromobenzene
CH2BrF Methane, bromofluoro-
BrCN Cyanogen bromide
CBr4 Carbon tetrabromide
C2H3Br vinyl bromide
HCCBr bromoacetylene
CHFClBr fluorochlorobromomethane
CBr Carbon monobromide
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 6 0.061
PM3 11 0.024
PM6 19 0.029
composite G2 20 0.012
G3 6 0.018
G3B3 20 0.038
G4 20 0.025
CBS-Q 8 0.011

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 9 0.029 20 0.058 20 0.017 20 0.048 42 0.010 20 0.011 20 0.011 20 0.010 19 0.009 18 0.022 16 0.007 20 0.012 20 0.014 20 0.011 20 0.008 8 0.007 20 0.011 17 0.009 4 0.008
ROHF   1 0.159 1 0.060 1 0.137 1 0.032 1 0.032 1 0.023 1 0.027 1 0.027   1 0.017 1 0.030 1 0.018 1 0.031 1 0.021 1 0.018 1 0.029 1 0.020 1 0.017
density functional LSDA 9 0.026 7 0.018 9 0.021 9 0.034 11 0.019 11 0.019 11 0.022 11 0.013 11 0.013 11 0.039 3 0.019 3 0.013 2 0.016 11 0.012 11 0.017   11 0.011 5 0.015  
BLYP 9 0.068 20 0.088 20 0.046 20 0.091 35 0.052 20 0.052 20 0.045 20 0.056 19 0.055 18 0.023 3 0.037 5 0.059 2 0.044 20 0.056 20 0.049   16 0.052 5 0.050  
B1B95 19 0.030 1 0.004 19 0.013 19 0.042 19 0.011 19 0.010 20 0.010 19 0.008 19 0.007 19 0.026 3 0.008 5 0.013 2 0.005 19 0.008 19 0.008   19 0.006 15 0.008  
B3LYP 20 0.040 18 0.067 20 0.025 20 0.064 20 0.027 20 0.027 20 0.021 20 0.029 19 0.028 20 0.010 3 0.016 20 0.029 20 0.029 20 0.030 20 0.023 4 0.022 20 0.027 20 0.025 4 0.022
B3LYPultrafine   5 0.085     7 0.034 5 0.035 5 0.026 5 0.034   2 0.002 3 0.016 5 0.033 2 0.020 5 0.036 12 0.026   5 0.030 20 0.027  
B3PW91 9 0.043 20 0.055 20 0.015 20 0.050 20 0.015 20 0.014 20 0.010 20 0.014 19 0.014 18 0.019 3 0.007 5 0.021 2 0.007 20 0.015 20 0.010   16 0.012 13 0.011  
mPW1PW91 20 0.029 20 0.050 20 0.013 20 0.044 20 0.011 20 0.011 20 0.009 20 0.010 19 0.009 18 0.024 3 0.007 5 0.016 2 0.004 20 0.010 20 0.007   17 0.008 5 0.011  
M06-2X 6 0.032 6 0.073 21 0.184 6 0.057 20 0.010 6 0.015 6 0.009 6 0.014 6 0.014 14 0.024 3 0.003 5 0.016 2 0.004 6 0.016 14 0.008   6 0.012 13 0.007  
PBEPBE 9 0.055 20 0.067 20 0.026 20 0.065 20 0.027 20 0.027 20 0.020 20 0.030 19 0.029 18 0.012 9 0.016 5 0.035 20 0.029 20 0.030 20 0.023   17 0.025 14 0.023  
PBEPBEultrafine   5 0.088     25 0.026 5 0.037 5 0.027 5 0.036   2 0.003 3 0.016 5 0.035 2 0.020 5 0.038 5 0.030   5 0.030 5 0.027  
PBE1PBE 5 0.036 1 0.006 5 0.020 5 0.060 20 0.011 5 0.017 5 0.011 5 0.014 5 0.014 5 0.021 3 0.007 5 0.014 2 0.004 5 0.016 5 0.011   5 0.011 5 0.010  
HSEh1PBE 6 0.035 20 0.051 6 0.020 6 0.058 20 0.011 6 0.017 20 0.009 6 0.015 6 0.015 6 0.022 3 0.007 5 0.016 2 0.004 6 0.017 20 0.007   6 0.011 5 0.011  
TPSSh 5 0.046 5 0.086 5 0.034 5 0.077 20 0.026 5 0.030 20 0.020 5 0.028 5 0.028 20 0.017 3 0.012 5 0.029 2 0.015 5 0.031 20 0.023 2 0.015 5 0.025 5 0.021 2 0.014
wB97X-D 5 0.036 5 0.069 20 0.017 5 0.058 20 0.016 5 0.016 20 0.013 5 0.014 20 0.018 5 0.018 3 0.005 20 0.018 2 0.005 20 0.015 20 0.015 2 0.005 5 0.012 20 0.015 2 0.005
B97D3 5 0.061 20 0.077 5 0.044 5 0.095 20 0.040 5 0.045 20 0.034 5 0.046 20 0.043 5 0.020 20 0.036 5 0.045 2 0.029 5 0.047 20 0.037 2 0.028 5 0.041 20 0.191 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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 9 0.036 20 0.074 20 0.025 20 0.066 43 0.019 20 0.015 34 0.011 35 0.014 19 0.007 26 0.025 3 0.010 20 0.009 20 0.016 20 0.012 19 0.010 2 0.018 20 0.010 15 0.013 2 0.021
MP2=FULL 9 0.036 20 0.074 20 0.025 20 0.065 28 0.013 20 0.011 20 0.008 20 0.006 19 0.005 26 0.044 3 0.016 5 0.013 2 0.016 20 0.010 19 0.016 2 0.022 8 0.009 13 0.025 2 0.026
ROMP2 1 0.070   1 0.052 1 0.130 1 0.015 1 0.015 1 0.004 1 0.001 1 0.001 1 0.021 1 0.019 1 0.002 1 0.019 1 0.010 1 0.017   1 0.007    
MP3         19 0.020   20 0.023       3 0.004 5 0.017 2 0.004 5 0.021 5 0.007        
MP3=FULL   5 0.096 5 0.039 5 0.085 20 0.022 5 0.021 20 0.017 5 0.013 5 0.011 5 0.030 3 0.007 5 0.017 2 0.006 5 0.019 5 0.008   5 0.017 5 0.011  
MP4 2 0.011 20 0.086     20 0.027       8 0.020   3 0.007 5 0.024 2 0.004 5 0.028 8 0.009   5 0.025 5 0.008  
MP4=FULL   5 0.105     5 0.029       5 0.018   3 0.005   2 0.003 5 0.026 5 0.008   5 0.023 3 0.007  
B2PLYP 5 0.043 5 0.088 5 0.034 5 0.080 27 0.022 5 0.028 5 0.020 5 0.024 5 0.023 13 0.012 3 0.009 5 0.024 2 0.009 5 0.027 27 0.018   5 0.022 13 0.013  
B2PLYP=FULL 5 0.043 5 0.088 5 0.034 5 0.080 5 0.028 5 0.027 5 0.019 5 0.023 5 0.022 5 0.017 3 0.007 5 0.024 2 0.008 5 0.026 5 0.016   5 0.022 5 0.012  
B2PLYP=FULLultrafine 5 0.043 5 0.088 5 0.034 5 0.080 12 0.024 5 0.027 5 0.019 5 0.023 5 0.023 5 0.017 3 0.007 5 0.024 2 0.008 5 0.026 5 0.016   5 0.022 5 0.013  
Configuration interaction CID   20 0.070 18 0.022 18 0.062 20 0.012     18 0.007 12 0.004   3 0.005   2 0.010 2 0.017 2 0.008        
CISD   20 0.073 18 0.023 18 0.065 19 0.014     18 0.007 12 0.004   3 0.004   2 0.009 2 0.018 2 0.007        
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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD 2 0.013 20 0.085 18 0.032 20 0.078 28 0.024 20 0.022 20 0.017 20 0.015 18 0.015 25 0.017 3 0.005 5 0.021 2 0.003 13 0.021 15 0.006   6 0.021 13 0.006  
QCISD(T)         18 0.027     5 0.025 1 0.017   3 0.009 5 0.026 2 0.007 6 0.029 6 0.011   5 0.028 5 0.008  
QCISD(T)=FULL         5 0.030   5 0.021       2 0.001   2 0.004 5 0.028 5 0.008 2 0.004 5 0.025 4 0.006 1 0.005
QCISD(TQ)         1 0.036   1 0.024       1 0.003   1 0.004 1 0.032 1 0.007 1 0.001 1 0.030 1 0.004  
QCISD(TQ)=FULL                     1 0.003           1 0.027 1 0.006  
Coupled Cluster CCD 2 0.013 20 0.078 18 0.029 20 0.071 28 0.021 19 0.018 20 0.013 20 0.012 18 0.011 17 0.019 3 0.003 5 0.017 2 0.002 13 0.017 7 0.006   6 0.018 5 0.006  
CCSD         25 0.022         13 0.017 3 0.004 5 0.020 2 0.001 6 0.023 14 0.006 2 0.007 5 0.021 13 0.006 2 0.009
CCSD=FULL         13 0.021         13 0.035 3 0.005 5 0.020 2 0.003 5 0.022 13 0.009 2 0.010 5 0.019 13 0.016 1 0.012
CCSD(T)         18 0.026 5 0.032 5 0.024 5 0.023 6 0.021 5 0.011 3 0.008 5 0.025 2 0.005 6 0.028 6 0.010 2 0.002 6 0.025 4 0.009 2 0.005
CCSD(T)=FULL         6 0.028           3 0.003 5 0.025 2 0.003 6 0.026 6 0.007 2 0.005 6 0.023 3 0.006 1 0.008
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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         20 0.053   20 0.053   20 0.069 20 0.053
density functional B1B95         13 0.060          
B3LYP         20 0.083   20 0.081   20 0.087 20 0.074
wB97X-D         5 0.071   5 0.069   5 0.077 5 0.064
Moller Plesset perturbation MP2         20 0.084   20 0.082   20 0.093 20 0.079
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.