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Comparison of experiment and theory for rFGe

Species with coordinate rFGe
Species Name
GeF Germanium monofluoride
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 0.055
PM3 1 0.045
PM6 2 0.024
composite G2 2 0.004
G3 1 0.009
G3B3 2 0.026
G4 2 0.014
CBS-Q 2 0.014

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 2 0.107 2 0.032 2 0.012 2 0.036 2 0.005 2 0.005 2 0.006 2 0.003 2 0.003 2 0.023 2 0.005 2 0.018 2 0.014 2 0.018 2 0.008 2 0.013 2 0.017
ROHF   1 0.043 1 0.013 1 0.028 1 0.005 1 0.005 1 0.006 1 0.003 1 0.003   1 0.002 1 0.015 1 0.014 1 0.018 1 0.010 1 0.012 1 0.017
density functional LSDA 1 0.132 1 0.027 1 0.027 1 0.062 1 0.030 1 0.030 1 0.035 1 0.025 1 0.025 1 0.002 1 0.020 1 0.039 1 0.010   1 0.033 1 0.010  
SVWN   1 0.006     1 0.030 1 0.030 1 0.035 1 0.025 1 0.025 1 0.002   1 0.039 1 0.010   1 0.033 1 0.010  
BLYP 2 0.129 2 0.017 2 0.042 2 0.082 3 0.051 2 0.053 2 0.066 2 0.058 2 0.058 2 0.025 2 0.058 2 0.064 2 0.045   1 0.068 1 0.047  
B1B95 2 0.122 2 0.019 2 0.019 2 0.054 2 0.024 2 0.024 2 0.032 2 0.026 2 0.026 2 0.009 2 0.022 2 0.035 2 0.010   1 0.036 2 0.012  
B3LYP 2 0.131 2 0.021 2 0.026 2 0.062 2 0.032 2 0.032 2 0.044 2 0.035 2 0.035 2 0.009 2 0.034 2 0.043 2 0.022 2 0.020 2 0.046 2 0.025 2 0.021
B3LYPultrafine   1 0.005     2 0.032 1 0.038 1 0.044 1 0.035     1 0.030 1 0.047 1 0.021   1 0.043 2 0.022  
B3PW91 2 0.123 2 0.021 2 0.024 2 0.058 2 0.029 2 0.029 2 0.036 2 0.030 2 0.030 2 0.009 2 0.026 2 0.040 2 0.015   1 0.038 1 0.017  
mPW1PW91 2 0.123 2 0.023 2 0.021 2 0.054 2 0.024 2 0.024 2 0.032 2 0.025 2 0.025 2 0.010 2 0.021 2 0.036 2 0.010   2 0.034 2 0.012  
M06-2X 2 0.119 2 0.025 3 0.016 2 0.050 2 0.019 2 0.019 2 0.027 2 0.023 2 0.023 2 0.010 2 0.020 2 0.032 2 0.010   2 0.029 2 0.012  
PBEPBE 2 0.126 2 0.018 2 0.038 2 0.076 2 0.046 2 0.046 2 0.057 2 0.049 2 0.049 2 0.018 2 0.047 2 0.057 2 0.034   2 0.060 2 0.037  
PBEPBEultrafine   1 0.019     1 0.052 1 0.052 1 0.058 1 0.049     1 0.045 1 0.062 1 0.035   1 0.057 1 0.035  
PBE1PBE 2 0.126 2 0.021 2 0.021 2 0.054 2 0.024 2 0.024 2 0.032 2 0.025 2 0.025 2 0.010 2 0.022 2 0.036 2 0.010   2 0.034 2 0.012  
HSEh1PBE 2 0.127 2 0.024 2 0.022 2 0.055 2 0.025 2 0.025 2 0.034 2 0.026 2 0.026 2 0.010 2 0.023 2 0.037 2 0.012   2 0.035 2 0.014  
TPSSh 1 0.110 1 0.007 1 0.037 1 0.070 2 0.033 1 0.040 2 0.040 1 0.036 1 0.036 2 0.010 1 0.029 1 0.049 2 0.018 1 0.017 1 0.042 1 0.021 1 0.017
wB97X-D 1 0.113 1 0.001 2 0.022 1 0.061 2 0.025 1 0.031 2 0.033 1 0.028 2 0.025 1 0.006 2 0.021 2 0.036 2 0.011 1 0.009 1 0.034 2 0.012 1 0.009
B97D3 1 0.070 2 0.016 1 0.046 1 0.084 2 0.043 1 0.050 1 0.054 1 0.046 2 0.043 1 0.020 1 0.040 1 0.059 1 0.030 1 0.027 1 0.052 2 0.030 1 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 2 0.088 2 0.020 2 0.020 2 0.075 3 0.048 2 0.045 2 0.060 3 0.055 2 0.051 2 0.037 2 0.019 2 0.035 2 0.005 1 0.001 2 0.037 2 0.009 1 0.002
MP2=FULL 2 0.090 2 0.021 2 0.021 2 0.056 2 0.022 2 0.022 2 0.034 2 0.021 2 0.021 2 0.017 2 0.019 2 0.035 2 0.003 1 0.007 2 0.036 2 0.003 1 0.012
ROMP2 1 0.095 1 0.001 1 0.001 1 0.070 1 0.040 1 0.040 1 0.061 1 0.052 1 0.052 1 0.034 1 0.021 1 0.029 1 0.001   1 0.039    
MP3         2 0.036   2 0.044       1 0.004 1 0.031 1 0.005        
MP3=FULL   1 0.005 1 0.021 1 0.056 2 0.014 1 0.018 2 0.022 1 0.012 1 0.012 1 0.011 1 0.005 1 0.031 1 0.007   1 0.022 1 0.007  
MP4   2 0.019     2 0.055       2 0.061   1 0.027 1 0.052 2 0.011   1 0.046 1 0.018  
MP4=FULL   1 0.017     1 0.039       1 0.034     1 0.051 1 0.012   1 0.045 1 0.013  
B2PLYP 1 0.091 1 0.006 1 0.033 1 0.079 1 0.044 1 0.044 1 0.051 1 0.043 1 0.043 1 0.023 1 0.026 1 0.046 1 0.017   1 0.041 1 0.019  
B2PLYP=FULL 1 0.092 1 0.005 1 0.034 1 0.070 1 0.035 1 0.035 1 0.041 1 0.032 1 0.032 1 0.007 1 0.027 1 0.046 1 0.016   1 0.041 1 0.017  
B2PLYP=FULLultrafine 1 0.092 1 0.006 1 0.035 1 0.069 1 0.034 1 0.034 1 0.040 1 0.031 1 0.031 1 0.006 1 0.026 1 0.045 1 0.015   1 0.040 1 0.016  
Configuration interaction CID   2 0.024 2 0.015 2 0.067 2 0.034     2 0.039                  
CISD   2 0.021 2 0.018 2 0.071 2 0.037     2 0.042                  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   2 0.018 2 0.026 2 0.081 2 0.048 2 0.048 2 0.059 2 0.053 2 0.053 2 0.038 2 0.019 2 0.040 2 0.004   2 0.037 2 0.006  
QCISD(T)         2 0.049     1 0.054     2 0.022 2 0.041 2 0.007   2 0.039 2 0.011  
QCISD(T)=FULL         1 0.032   1 0.037         1 0.046 1 0.007 1 0.005 1 0.037 1 0.007 1 0.009
Coupled Cluster CCD   2 0.022 2 0.016 2 0.071 2 0.039 2 0.039 2 0.051 2 0.045 2 0.045 2 0.032 2 0.011 2 0.031 2 0.004   2 0.029 2 0.000  
CCSD         2 0.042         1 0.035 1 0.011 2 0.034 2 0.002 1 0.006 1 0.029 1 0.003 1 0.008
CCSD=FULL         1 0.025         1 0.007 1 0.012 1 0.038 1 0.001 1 0.013 1 0.029 1 0.002 1 0.017
CCSD(T)         2 0.047 1 0.051 1 0.058 1 0.052 1 0.052 1 0.041 2 0.020 2 0.039 2 0.005 2 0.002 2 0.038 2 0.009 2 0.004
CCSD(T)=FULL         2 0.024           2 0.021 2 0.039 2 0.004 2 0.009 2 0.037 2 0.004 2 0.014
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 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 2 0.058   2 0.059   2 0.033 2 0.072
density functional B3LYP 2 0.075   2 0.077   2 0.057 2 0.091
wB97X-D 1 0.069   1 0.071   1 0.046 1 0.081
Moller Plesset perturbation MP2 2 0.092   2 0.093   2 0.068 2 0.104
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.