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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
CHBr3 bromoform
CBrCl3 Methane, bromotrichloro-
CF3Br Bromotrifluoromethane
C6H5Br bromobenzene
CH2BrF Methane, bromofluoro-
BrCN Cyanogen bromide
CBr4 Carbon tetrabromide
C2H3Br vinyl bromide
CHFClBr fluorochlorobromomethane
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 3 0.080
PM3 8 0.026
PM6 16 0.027
composite G2 17 0.010
G3 3 0.015
G3B3 17 0.039
G4 17 0.026
CBS-Q 5 0.010

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 6 0.021 17 0.048 17 0.013 17 0.038 39 0.009 17 0.010 17 0.010 17 0.008 16 0.008 15 0.023 13 0.006 17 0.010 17 0.009 17 0.008 6 0.005 17 0.009 14 0.008 2 0.005
density functional LSDA 17 0.031 17 0.024 17 0.017 17 0.029 17 0.014 17 0.015 17 0.017 17 0.010 17 0.010 17 0.037   2 0.013 17 0.010 17 0.015   17 0.009 2 0.007  
SVWN   16 0.033     16 0.015 2 0.017 16 0.018 2 0.016 2 0.016 2 0.022   15 0.010 2 0.019 2 0.009   2 0.010 2 0.007  
BLYP 6 0.072 17 0.086 17 0.045 17 0.089 32 0.053 17 0.053 17 0.046 17 0.057 16 0.056 15 0.024   2 0.075 17 0.057 17 0.050   13 0.053 2 0.065  
B1B95 16 0.028 16 0.034 16 0.012 16 0.036 16 0.011 16 0.010 17 0.010 16 0.008 16 0.008 16 0.026   2 0.019 16 0.008 16 0.008   16 0.006 12 0.008  
B3LYP 17 0.039 15 0.063 17 0.023 17 0.061 17 0.027 17 0.027 17 0.021 17 0.030 16 0.029 17 0.009   17 0.030 17 0.030 17 0.024 2 0.025 17 0.027 17 0.026 2 0.024
B3LYPultrafine   2 0.087     4 0.039 2 0.046 2 0.034 2 0.045       2 0.044 2 0.047 9 0.028   2 0.038 17 0.028  
B3PW91 6 0.043 17 0.050 17 0.014 17 0.045 17 0.014 17 0.014 17 0.010 17 0.015 16 0.015 15 0.019   2 0.030 17 0.016 17 0.011   13 0.013 10 0.012  
mPW1PW91 17 0.026 17 0.045 17 0.011 17 0.039 17 0.011 17 0.011 17 0.009 17 0.010 16 0.010 15 0.024   2 0.023 17 0.010 17 0.008   14 0.008 2 0.016  
M06-2X 3 0.023 3 0.057 18 0.015 3 0.042 17 0.010 3 0.018 3 0.011 3 0.017 3 0.017 11 0.026   2 0.023 3 0.020 11 0.008   3 0.015 10 0.008  
PBEPBE 6 0.058 17 0.064 17 0.024 17 0.062 17 0.027 17 0.027 17 0.020 17 0.031 16 0.030 15 0.011 6 0.017 2 0.048 17 0.031 17 0.024   14 0.026 11 0.024  
PBEPBEultrafine   2 0.093     22 0.026 2 0.049 2 0.035 2 0.050       2 0.048 2 0.051 2 0.042   2 0.040 2 0.038  
PBE1PBE 2 0.029 2 0.021 2 0.021 2 0.054 17 0.010 2 0.023 2 0.012 2 0.021 2 0.021 2 0.015   2 0.022 2 0.022 2 0.017   2 0.015 2 0.014  
HSEh1PBE 3 0.028 17 0.045 3 0.019 3 0.048 17 0.011 3 0.020 17 0.009 3 0.020 3 0.020 3 0.021   2 0.024 3 0.021 17 0.008   3 0.015 2 0.016  
TPSSh 2 0.048 2 0.086 2 0.038 2 0.075 17 0.026 2 0.039 17 0.021 2 0.038 2 0.038 17 0.017   2 0.039 2 0.041 17 0.024   2 0.031 2 0.029  
wB97X-D 2 0.030 2 0.066 17 0.017 2 0.050 17 0.017 2 0.023 17 0.014 2 0.021 17 0.019 2 0.013   17 0.020 17 0.015 17 0.016   2 0.017 17 0.016  
B97D3 2 0.067 17 0.074 2 0.053 2 0.100 17 0.042 2 0.061 2 0.046 2 0.062 17 0.045 2 0.026   2 0.061 2 0.062 2 0.054   2 0.052 17 0.038  
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 6 0.031 17 0.070 17 0.023 17 0.061 40 0.020 17 0.015 31 0.011 32 0.015 16 0.008 23 0.025   17 0.009 17 0.012 16 0.010   17 0.010 12 0.013  
MP2=FULL 6 0.031 17 0.069 17 0.022 17 0.060 25 0.013 17 0.011 17 0.008 17 0.006 16 0.005 23 0.045   2 0.019 17 0.010 16 0.016   5 0.009 10 0.026  
MP3         16 0.020   17 0.025         2 0.023 2 0.026 2 0.011        
MP3=FULL   2 0.086 2 0.037 2 0.069 17 0.022 2 0.026 17 0.018 2 0.018 2 0.016 2 0.029   2 0.023 2 0.024 2 0.008   2 0.018 2 0.010  
MP4 2 0.011 17 0.082     17 0.027       5 0.022     2 0.030 2 0.034 5 0.011   2 0.026 2 0.012  
MP4=FULL   2 0.100     2 0.036       2 0.024       2 0.031 2 0.012   2 0.024 1 0.007  
B2PLYP 2 0.037 2 0.085 2 0.035 2 0.072 24 0.022 2 0.037 2 0.025 2 0.032 2 0.031 10 0.012   2 0.032 2 0.035 24 0.019   2 0.027 10 0.014  
B2PLYP=FULL 2 0.037 2 0.085 2 0.035 2 0.071 2 0.036 2 0.035 2 0.024 2 0.031 2 0.031 2 0.012   2 0.032 2 0.035 2 0.023   2 0.027 2 0.018  
B2PLYP=FULLultrafine 2 0.037 2 0.084 2 0.035 2 0.071 9 0.025 2 0.035 2 0.025 2 0.032 2 0.031 2 0.012   2 0.033 2 0.035 2 0.023   2 0.027 2 0.019  
Configuration interaction CID   17 0.062 15 0.017 15 0.052 17 0.011     15 0.006 12 0.004                  
CISD   17 0.065 15 0.018 15 0.055 16 0.012     15 0.007 12 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
Quadratic configuration interaction QCISD 2 0.013 17 0.077 15 0.027 17 0.070 25 0.023 17 0.021 17 0.016 17 0.015 15 0.014 22 0.017   2 0.025 10 0.020 12 0.006   3 0.018 10 0.007  
QCISD(T)         15 0.026     2 0.029 1 0.017     2 0.031 3 0.030 3 0.014   2 0.027 2 0.012  
QCISD(T)=FULL         2 0.035   2 0.024           2 0.032 2 0.012   2 0.025 1 0.009  
Coupled Cluster CCD 2 0.013 17 0.072 15 0.025 17 0.064 25 0.020 16 0.017 17 0.013 17 0.012 15 0.011 14 0.020   2 0.021 10 0.016 4 0.008   3 0.016 2 0.008  
CCSD         22 0.022         10 0.018   2 0.024 3 0.024 11 0.006   2 0.020 10 0.007  
CCSD=FULL         10 0.022         10 0.037   2 0.024 2 0.025 10 0.010   2 0.018 10 0.017  
CCSD(T)         15 0.026 2 0.037 2 0.028 2 0.029 3 0.024 2 0.011   2 0.030 3 0.030 3 0.013   3 0.024 1 0.016  
CCSD(T)=FULL         3 0.031             2 0.030 3 0.028 3 0.010   3 0.022 1 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 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 17 0.047   17 0.046   17 0.063 17 0.046
density functional B1B95 13 0.060          
B3LYP 17 0.079   17 0.078   17 0.085 17 0.071
wB97X-D 2 0.061   2 0.059   2 0.066 2 0.053
Moller Plesset perturbation MP2 17 0.081   17 0.079   17 0.091 17 0.076
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.