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Comparison of experiment and theory for rGeBr

18 10 23 14 56
Species with coordinate rGeBr
Species Name
GeBr4 Germanium tetrabromide
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 0.002
PM3 1 0.042
composite G3 1 0.018
CBS-Q 1 0.002

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 1 0.009 1 0.071 1 0.013 1 0.025 1 0.000 1 0.000 1 0.010 1 0.015 1 0.015 1 0.017 1 0.010 1 0.014 1 0.016 1 0.013 1 0.020 1 0.013
density functional BLYP 1 0.005 1 0.112 1 0.024 1 0.081 1 0.058 1 0.058 1 0.070 1 0.074 1 0.074 1 0.029 1 0.066 1 0.073 1 0.078 1 0.068 1 0.080 1 0.069
B1B95 1 0.021 1 0.024 1 0.024 1 0.020 1 0.007 1 0.007 1 0.004 1 0.011 1 0.011 1 0.026 1 0.005 1 0.010 1 0.013 1 0.007 1 0.015 1 0.007
B3LYP 1 0.006 1 0.087 1 0.001 1 0.051 1 0.027 1 0.027 1 0.038 1 0.043 1 0.043 1 0.003 1 0.035 1 0.041 1 0.046 1 0.037 1 0.048 1 0.038
B3LYPultrafine   1 0.087     1 0.027 1 0.027 1 0.038 1 0.043   1 0.003 1 0.035 1 0.041 1 0.046 1 0.037 1 0.048 1 0.038
B3PW91 1 0.012 1 0.075 1 0.012 1 0.033 1 0.007 1 0.007 1 0.018 1 0.023 1 0.023 1 0.014 1 0.017 1 0.022 1 0.026 1 0.019 1 0.028 1 0.019
mPW1PW91 1 0.016 1 0.069 1 0.017 1 0.026 1 0.000 1 0.000 1 0.011 1 0.016 1 0.016 1 0.020 1 0.010 1 0.015 1 0.019 1 0.012 1 0.021 1 0.013
M06-2X 1 0.025 1 0.066 1 0.012 1 0.024 1 0.001 1 0.001 1 0.012 1 0.019 1 0.019 1 0.014 1 0.014 1 0.021 1 0.019 1 0.018 1 0.023 1 0.019
PBEPBE 1 0.011 1 0.090 1 0.002 1 0.051 1 0.025 1 0.025 1 0.037 1 0.042 1 0.042 1 0.001 1 0.035 1 0.041 1 0.045 1 0.038 1 0.047 1 0.038
PBEPBEultrafine   1 0.090     1 0.025 1 0.025 1 0.037 1 0.042   1 0.001 1 0.035 1 0.041 1 0.045 1 0.038 1 0.047 1 0.038
PBE1PBE 1 0.019 1 0.018 1 0.018 1 0.025 1 0.002 1 0.002 1 0.009 1 0.015 1 0.015 1 0.022 1 0.009 1 0.014 1 0.017 1 0.011 1 0.020 1 0.012
HSEh1PBE 1 0.018 1 0.070 1 0.016 1 0.029 1 0.002 1 0.002 1 0.013 1 0.019 1 0.019 1 0.019 1 0.012 1 0.018 1 0.021 1 0.015 1 0.023 1 0.015
TPSSh 1 0.012 1 0.081 1 0.009 1 0.036 1 0.008 1 0.008 1 0.019 1 0.025 1 0.025 1 0.014 1 0.018 1 0.024 1 0.028 1 0.020 1 0.030 1 0.021
wB97X-D 1 0.016 1 0.060 1 0.018 1 0.022 1 0.003 1 0.003 1 0.008 1 0.015 1 0.015 1 0.021 1 0.009 1 0.014 1 0.017 1 0.011 1 0.019 1 0.012
B97D3 1 0.011 1 0.098 1 0.007 1 0.055 1 0.032 1 0.032 1 0.045 1 0.050 1 0.050 1 0.007 1 0.042 1 0.048 1 0.052 1 0.043 1 0.054 1 0.044
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2                     1 0.010          
MP2=FULL 1 0.004 1 0.096 1 0.017 1 0.052 1 0.003 1 0.003 1 0.014 1 0.007 1 0.007 1 0.047 1 0.009 1 0.006 1 0.014 1 0.018 1 0.020 1 0.023
B2PLYP 1 0.004 1 0.086 1 0.007 1 0.048 1 0.017 1 0.017 1 0.029 1 0.029 1 0.029 1 0.008 1 0.023 1 0.025 1 0.031 1 0.019 1 0.035 1 0.019
B2PLYP=FULL 1 0.004 1 0.086 1 0.008 1 0.047 1 0.014 1 0.014 1 0.026 1 0.026 1 0.026 1 0.017 1 0.017 1 0.025 1 0.030 1 0.015 1 0.034 1 0.014
B2PLYP=FULLultrafine 1 0.004 1 0.086 1 0.008 1 0.047 1 0.014 1 0.014 1 0.026 1 0.026 1 0.026 1 0.017 1 0.017 1 0.025 1 0.030 1 0.015 1 0.034 1 0.014
Configuration interaction CID   1 0.091 1 0.015 1 0.047 1 0.007     1 0.013     1 0.004   1 0.014 1 0.007    
CISD   1 0.092 1 0.015 1 0.048 1 0.007     1 0.014     1 0.004   1 0.015 1 0.007    
Quadratic configuration interaction QCISD(T)         1 0.023     1 0.027     1 0.020 1 0.019 1 0.029 1 0.006 1 0.035 1 0.004
Coupled Cluster CCSD         1 0.019 1 0.019 1 0.030 1 0.023 1 0.023 1 0.012 1 0.015 1 0.015 1 0.025 1 0.002 1 0.031 1 0.000
CCSD(T)         1 0.022 1 0.022 1 0.034 1 0.027 1 0.027 1 0.009 1 0.020 1 0.019 1 0.028 1 0.006 1 0.035 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 aug-cc-pVDZ aug-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 1 0.075   1 0.075   1 0.097 1 0.081 1 0.005   1 0.010
density functional LSDA             1 0.004    
BLYP             1 0.071   1 0.066
B1B95             1 0.006   1 0.005
B3LYP 1 0.114   1 0.114   1 0.132 1 0.119 1 0.037   1 0.035
B3LYPultrafine             1 0.037   1 0.035
B3PW91             1 0.018   1 0.017
mPW1PW91             1 0.011   1 0.010
M06-2X             1 0.018   1 0.017
PBEPBE             1 0.039   1 0.035
PBEPBEultrafine             1 0.039   1 0.035
PBE1PBE             1 0.010   1 0.009
HSEh1PBE             1 0.013   1 0.013
TPSSh             1 0.020   1 0.018
wB97X-D 1 0.083   1 0.083   1 0.099 1 0.087 1 0.009   1 0.009
B97D3             1 0.047   1 0.042
Moller Plesset perturbation MP2=FULL             1 0.021   1 0.011
B2PLYP             1 0.015   1 0.017
B2PLYP=FULL             1 0.013   1 0.016
B2PLYP=FULLultrafine             1 0.013   1 0.016
Configuration interaction CID             1 0.014    
CISD             1 0.014   1 0.009
Quadratic configuration interaction QCISD(T)             1 0.002   1 0.004
Coupled Cluster CCSD             1 0.005   1 0.001
CCSD(T)             1 0.002   1 0.004
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.