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Comparison of experiment and theory for rHGe

Species with coordinate rHGe
Species Name
GeH3CH3 methyl germane
GeH germylidene
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 0.065
PM3 1 0.058
PM6 4 0.030
composite G2 4 0.013
G3 4 0.012
G3B3 4 0.022
G4 4 0.011
CBS-Q 4 0.015

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 4 0.106 4 0.015 4 0.020 4 0.007 4 0.013 4 0.005 4 0.006 4 0.010 4 0.006 4 0.008 1 0.001 4 0.009 4 0.008 4 0.007 4 0.010 4 0.008 4 0.007
ROHF   1 0.018 1 0.016 1 0.006 1 0.010 1 0.008 1 0.011 1 0.005 1 0.001   1 0.001 1 0.003 1 0.000 1 0.001 1 0.003 1 0.000 1 0.001
density functional LSDA 4 0.152 4 0.029 4 0.029 4 0.020 4 0.020 4 0.006 4 0.006 4 0.014 4 0.010 4 0.001   4 0.019 4 0.009   3 0.014 4 0.009  
SVWN   1 0.041     1 0.031 1 0.009 1 0.008 1 0.021 1 0.016 1 0.000   1 0.026 1 0.014   1 0.023 1 0.014  
BLYP 4 0.148 4 0.037 4 0.043 4 0.032 8 0.033 4 0.018 4 0.019 4 0.028 4 0.024 4 0.014 1 0.036 4 0.034 4 0.023   1 0.041 1 0.031  
B1B95 4 0.139 4 0.023 4 0.023 4 0.014 4 0.015 4 0.015 4 0.002 4 0.011 4 0.007 4 0.003 1 0.011 4 0.014 4 0.006   4 0.012 7 0.005  
B3LYP 4 0.146 4 0.025 4 0.030 4 0.020 4 0.021 4 0.008 4 0.008 4 0.016 4 0.012 4 0.002 1 0.019 4 0.020 4 0.012 4 0.010 4 0.019 4 0.012 4 0.010
B3LYPultrafine   1 0.038     4 0.021 1 0.009 1 0.009 1 0.023     1 0.020 1 0.027 1 0.016   1 0.024 4 0.012  
B3PW91 4 0.139 4 0.026 4 0.029 4 0.017 4 0.019 4 0.006 4 0.006 4 0.014 4 0.010 4 0.001 1 0.015 4 0.017 4 0.010   1 0.019 4 0.010  
mPW1PW91 4 0.138 4 0.023 4 0.026 4 0.014 4 0.016 4 0.003 4 0.003 4 0.012 4 0.008 4 0.003 1 0.012 4 0.014 4 0.008   4 0.013 4 0.008  
M06-2X 4 0.145 4 0.018 7 0.023 4 0.016 4 0.019 4 0.008 4 0.008 4 0.018 4 0.013 7 0.006 1 0.014 4 0.018 7 0.015   4 0.018 7 0.015  
PBEPBE 4 0.140 4 0.038 4 0.042 4 0.029 4 0.031 4 0.016 4 0.016 4 0.026 4 0.022 4 0.010 1 0.031 4 0.029 4 0.021   4 0.028 4 0.021  
PBEPBEultrafine   1 0.053     1 0.043 1 0.019 1 0.019 1 0.035     1 0.032 1 0.038 1 0.028   1 0.035 1 0.028  
PBE1PBE 1 0.181 1 0.033 1 0.033 1 0.024 1 0.024 1 0.024 1 0.003 1 0.018 1 0.012 1 0.004 1 0.014 1 0.018 1 0.011   1 0.017 1 0.011  
HSEh1PBE 4 0.139 4 0.025 4 0.028 4 0.017 4 0.018 4 0.005 4 0.005 4 0.014 4 0.010 4 0.001 1 0.014 4 0.016 4 0.010   4 0.015 4 0.010  
TPSSh 1 0.192 1 0.033 1 0.031 1 0.022 4 0.015 1 0.004 4 0.002 1 0.018 1 0.012 4 0.004 1 0.012 1 0.018 4 0.009 1 0.008 1 0.018 1 0.010 1 0.008
wB97X-D 1 0.182 1 0.032 4 0.026 1 0.020 4 0.014 1 0.001 4 0.001 1 0.014 4 0.006 1 0.005 4 0.008 4 0.008 4 0.006 1 0.006 1 0.014 4 0.006 1 0.005
B97D3   4 0.033     4 0.025       4 0.018             4 0.017  
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 4 0.094 4 0.028 4 0.027 4 0.020 8 0.025 4 0.004 4 0.005 8 0.018 4 0.006 7 0.005 1 0.010 4 0.006 4 0.011 1 0.024 4 0.006 7 0.013 1 0.029
MP2=FULL 4 0.096 4 0.028 4 0.027 4 0.018 4 0.021 4 0.005 4 0.006 4 0.009 4 0.008 7 0.020 1 0.010 4 0.006 4 0.017   4 0.003 8 0.025 1 0.059
ROMP2 1 0.114 1 0.025 1 0.025 1 0.024 1 0.025 1 0.005 1 0.006 1 0.016 1 0.002 1 0.013 1 0.011 1 0.003 1 0.014   1 0.005    
MP3         4 0.031   4 0.003       1 0.003 1 0.008 1 0.006        
MP3=FULL   1 0.044 1 0.033 1 0.031 4 0.027 1 0.007 4 0.005 1 0.022 1 0.001 1 0.024 1 0.001 1 0.008 1 0.011   1 0.007 1 0.017  
MP4   4 0.039     4 0.034       4 0.010   1 0.002 1 0.011 4 0.004   1 0.013 1 0.007  
MP4=FULL   1 0.049     1 0.036       1 0.002     1 0.010 1 0.012   1 0.010 1 0.019  
B2PLYP 1 0.160 1 0.034 1 0.029 1 0.025 4 0.020 1 0.001 1 0.001 1 0.017 1 0.009 4 0.003 1 0.007 1 0.015 5 0.002   1 0.014 4 0.002  
B2PLYP=FULL 1 0.161 1 0.030 1 0.029 1 0.024 1 0.022 1 0.000 1 0.001 1 0.015 1 0.005 1 0.011 1 0.007 1 0.014 1 0.001   1 0.013 1 0.001  
B2PLYP=FULLultrafine 1 0.161 1 0.034 1 0.029 1 0.024 1 0.024 1 0.000 1 0.001 1 0.015 1 0.006 1 0.011 1 0.007 1 0.015 1 0.002   1 0.013 1 0.001  
Configuration interaction CID   4 0.035 4 0.032 4 0.027 4 0.029     4 0.022                  
CISD   4 0.036 4 0.032 4 0.028 4 0.030     4 0.023                  
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   4 0.041 4 0.038 4 0.032 7 0.035 4 0.007 4 0.007 4 0.028 4 0.011 7 0.003 1 0.000 4 0.011 7 0.003   4 0.012 7 0.005  
QCISD(T)         4 0.038     1 0.035     1 0.002 4 0.013 4 0.002   1 0.016 1 0.003  
QCISD(T)=FULL         1 0.042   1 0.001           1 0.007 1 0.032 1 0.012 1 0.015 1 0.044
QCISD(TQ)         1 0.045   1 0.004         1 0.015 1 0.001 1 0.011 1 0.017 1 0.002 1 0.015
QCISD(TQ)=FULL         1 0.043   1 0.001         1 0.014 1 0.006 1 0.031 1 0.013 1 0.013  
Coupled Cluster CCD   4 0.040 4 0.036 4 0.031 7 0.034 4 0.006 4 0.006 4 0.027 4 0.009 4 0.005 1 0.001 4 0.011 4 0.003   4 0.012 4 0.005  
CCSD         7 0.035         4 0.004 1 0.001 4 0.011 7 0.003 1 0.013 1 0.014 4 0.005  
CCSD=FULL         4 0.033         4 0.016 1 0.002 1 0.012 4 0.009 1 0.033 1 0.011 4 0.015 1 0.045
CCSD(T)         4 0.037 1 0.004   1 0.035     1 0.002 4 0.013 4 0.002 4 0.011 4 0.014 4 0.003  
CCSD(T)=FULL         4 0.034           1 0.003 3 0.012 4 0.007 1 0.032 4 0.011 1 0.015  
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 4 0.018   4 0.015   4 0.013 4 0.021
density functional B3LYP 4 0.030   4 0.030   4 0.027 4 0.035
wB97X-D 1 0.048   1 0.044   1 0.040 1 0.046
Moller Plesset perturbation MP2 4 0.034   4 0.031   4 0.027 4 0.038
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.