National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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XVEntropy data
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XIXIndex of properties
XXH-bond dimers
XXIOddities
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IV.D.4. (XII.A.2.)

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 1 0.017
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 0.004 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 0.028 1 0.006 1 0.001 1 0.001 1 0.015 1 0.016 1 0.018 2 0.001 1 0.015   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 0.006   1 0.029   1 0.025 1 0.033   1 0.026     1 0.027   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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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    
B2PLYP=FULLultrafine         1 0.002               1 0.019 1 0.007     1 0.005    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-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 0.008   1 0.012   1 0.022 1 0.038     1 0.018
density functional B3LYP 1 0.018   1 0.022   1 0.027 1 0.044     1 0.021
PBEPBE                 1 0.022
Moller Plesset perturbation MP2 1 0.030   1 0.035   1 0.041 1 0.060     1 0.002
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.