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Comparison of experiment and theory for rCGe

Species with coordinate rCGe
Species Name
GeH3CH3 methyl germane
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 PM6 1 0.006
composite G2 1 0.003
G3 1 0.021
G3B3 1 0.024
G4 1 0.016
CBS-Q 1 0.001

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 1 0.035 1 0.018 1 0.033 1 0.009 1 0.003 1 0.004 1 0.011 1 0.016 1 0.017 1 0.004   1 0.019 1 0.017 1 0.015 1 0.020 1 0.017 1 0.015
density functional LSDA 1 0.123 1 0.005 1 0.005 1 0.022 1 0.026 1 0.026 1 0.042 1 0.011 1 0.010 1 0.024   1 0.006 1 0.013   1 0.006 1 0.013  
BLYP 1 0.069 1 0.021 1 0.055 1 0.030 2 0.024 1 0.023 1 0.008 1 0.041 1 0.042 1 0.022   1 0.045 1 0.040        
B1B95 1 0.078 1 0.021 1 0.021 1 0.004 1 0.010 1 0.010 1 0.025 1 0.005 1 0.006 1 0.009   1 0.007 1 0.004   1 0.008 2 0.003  
B3LYP 1 0.069 1 0.010 1 0.038 1 0.013 1 0.007 1 0.006 1 0.008 1 0.022 1 0.024 1 0.007   1 0.026 1 0.022 1 0.020 1 0.027 1 0.022 1 0.020
B3LYPultrafine         1 0.007                     1 0.021  
B3PW91 1 0.072 1 0.005 1 0.030 1 0.003 1 0.003 1 0.003 1 0.018 1 0.012 1 0.013 1 0.002   1 0.016 1 0.011     1 0.011  
mPW1PW91 1 0.072 1 0.003 1 0.027 1 0.000 1 0.006 1 0.007 1 0.021 1 0.008 1 0.009 1 0.006   1 0.011 1 0.008   1 0.012 1 0.007  
M06-2X 1 0.067 1 0.005 2 0.020 1 0.006 1 0.001 1 0.001 1 0.015 1 0.016 1 0.018 2 0.001   1 0.017 2 0.018   1 0.018 2 0.017  
PBEPBE 1 0.081 1 0.011 1 0.042 1 0.013 1 0.006 1 0.006 1 0.008 1 0.023 1 0.024 1 0.006   1 0.027 1 0.023   1 0.027 1 0.022  
HSEh1PBE 1 0.074 1 0.002 1 0.027 1 0.000 1 0.006 1 0.006 1 0.021 1 0.009 1 0.010 1 0.006   1 0.012 1 0.008   1 0.013 1 0.008  
TPSSh         1 0.001   1 0.017     1 0.000     1 0.015        
wB97X-D     1 0.026   1 0.008   1 0.026   1 0.008   1 0.011 1 0.026 1 0.007     1 0.006  
B97D3   1 0.024     1 0.012       1 0.029             1 0.026  
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 1 0.026 1 0.027 1 0.038 1 0.023 2 0.003 1 0.002 1 0.012 2 0.016 1 0.015 2 0.002   1 0.015 1 0.006   1 0.016 2 0.011  
MP2=FULL 1 0.027 1 0.025 1 0.036 1 0.019 1 0.003 1 0.006 1 0.020 1 0.005 1 0.003 2 0.026   1 0.011 1 0.019   1 0.010 2 0.028  
MP3         1 0.006   1 0.004                    
MP3=FULL         1 0.001   1 0.022                    
MP4   1 0.034     1 0.010       1 0.021       1 0.001        
B2PLYP         1 0.004         1 0.003     1 0.010     1 0.008  
Configuration interaction CID   1 0.028 1 0.039 1 0.024 1 0.004     1 0.015                  
CISD   1 0.029 1 0.040 1 0.025 1 0.005     1 0.016                  
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   1 0.034 1 0.045 1 0.032 2 0.010 1 0.008 1 0.006 1 0.021 1 0.020 2 0.007   1 0.021 2 0.001   1 0.022 2 0.003  
QCISD(T)         1 0.012             1 0.023 1 0.002        
Coupled Cluster CCD   1 0.033 1 0.044 1 0.030 2 0.009 1 0.007 1 0.008 1 0.020 1 0.019 1 0.006   1 0.020 1 0.000   1 0.022 1 0.002  
CCSD         2 0.010         1 0.007   1 0.021 2 0.001     1 0.004  
CCSD=FULL         1 0.003         1 0.021     1 0.015     1 0.021  
CCSD(T)         1 0.011             1 0.023 1 0.002 1 0.003 1 0.025 1 0.000  
CCSD(T)=FULL         1 0.005             1 0.020 1 0.008   1 0.019    
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 1 0.008   1 0.012   1 0.022 1 0.038
density functional B3LYP 1 0.018   1 0.022   1 0.027 1 0.044
Moller Plesset perturbation MP2 1 0.030   1 0.035   1 0.041 1 0.060
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.