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Comparison of experiment and theory for rClGe

Species with coordinate rClGe
Species Name
GeCl Germanium monochloride
GeCl2 Germanium dichloride
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 2 0.002
composite G2 3 0.023
G3 3 0.023
G3B3 3 0.045
G4 2 0.022
CBS-Q 3 0.021

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 3 0.025 3 0.103 3 0.030 3 0.104 3 0.023 3 0.023 3 0.017 3 0.025 3 0.025 3 0.017 1 0.037 3 0.028 3 0.016 3 0.034 3 0.017
ROHF   1 0.130 1 0.048 1 0.133 1 0.039 1 0.039 1 0.030 1 0.042 1 0.042   1 0.037 1 0.046 1 0.029 1 0.054 1 0.030
density functional LSDA 3 0.080 3 0.009 3 0.009 3 0.078 3 0.005 3 0.005 3 0.009 3 0.006 3 0.006 3 0.031 1 0.007 3 0.008 3 0.012 3 0.011 2 0.013
SVWN   1 0.078     1 0.006 1 0.006 1 0.004 1 0.008 1 0.008 1 0.027   1 0.014 1 0.005 1 0.017  
BLYP 3 0.041 3 0.116 3 0.064 3 0.144 6 0.066 3 0.067 3 0.061 3 0.068 3 0.068 3 0.034 1 0.074 3 0.070 3 0.055    
B1B95 3 0.052 3 0.022 3 0.022 3 0.092 3 0.015 3 0.015 3 0.008 3 0.017 3 0.017 3 0.019 1 0.026 3 0.020 3 0.009 3 0.024 3 0.009
B3LYP 3 0.045 3 0.100 3 0.041 3 0.118 3 0.040 3 0.040 3 0.033 3 0.041 3 0.041 3 0.010 1 0.050 3 0.044 3 0.030 3 0.050 3 0.031
B3LYPultrafine         3 0.039                   3 0.031
B3PW91 3 0.047 3 0.092 3 0.031 3 0.102 3 0.023 3 0.023 3 0.015 3 0.024 3 0.024 3 0.010 1 0.032 3 0.028 3 0.014    
mPW1PW91 3 0.047 3 0.088 3 0.026 3 0.095 3 0.017 3 0.017 3 0.010 3 0.018 3 0.018 3 0.016 1 0.026 3 0.023 3 0.009 3 0.027 3 0.010
M06-2X 3 0.048 3 0.083 6 0.022 3 0.098 3 0.021 3 0.021 3 0.015 3 0.026 3 0.026 3 0.013 1 0.038 3 0.027 3 0.018 3 0.033 3 0.019
PBEPBE 2 0.042 3 0.103 3 0.045 3 0.119 3 0.040 3 0.040 3 0.033 3 0.040 3 0.040 3 0.008 1 0.047 3 0.044 3 0.029 3 0.049 3 0.031
PBE1PBE 1 0.060 1 0.037 1 0.037 1 0.112 1 0.026 1 0.026 1 0.016 1 0.028 1 0.028 1 0.008 1 0.025 1 0.032 1 0.015 1 0.037 1 0.016
HSEh1PBE 3 0.050 3 0.089 3 0.026 3 0.098 3 0.018 3 0.018 3 0.011 3 0.020 3 0.020 3 0.015 1 0.027 3 0.024 3 0.010 3 0.029 3 0.011
TPSSh         3 0.026   3 0.019     3 0.011     3 0.016    
wB97X-D     3 0.022   3 0.015   3 0.009   3 0.017   3 0.015 3 0.009 3 0.008   3 0.008
B97D3   3 0.120     3 0.047       3 0.049           3 0.039
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 2 0.020 2 0.108 2 0.003 3 0.128 6 0.015 3 0.015 3 0.010 6 0.015 3 0.015 3 0.016 1 0.014 3 0.018 2 0.017 3 0.036 2 0.014
MP2=FULL 2 0.021 2 0.108 2 0.001 3 0.128 3 0.011 3 0.011 3 0.008 3 0.011 3 0.011 3 0.039 1 0.015 3 0.017 2 0.026 3 0.033 4 0.030
ROMP2 1 0.005 1 0.024 1 0.024 1 0.148 1 0.024 1 0.024 1 0.016 1 0.025 1 0.025 1 0.001 1 0.013 1 0.029 1 0.000 1 0.050  
MP3         3 0.016   3 0.016                
MP3=FULL         3 0.013   3 0.009                
MP4   3 0.130     3 0.023       3 0.021       3 0.009    
Configuration interaction CID   3 0.118 3 0.018 3 0.126 3 0.017     3 0.016              
CISD   3 0.121 3 0.019 3 0.130 3 0.018     3 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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   3 0.128 3 0.022 3 0.140 3 0.022 3 0.022 3 0.016 3 0.020 3 0.020 3 0.013 1 0.024 3 0.026 3 0.010 3 0.043 3 0.009
QCISD(T)         3 0.025           1 0.027 3 0.028 2 0.007 1 0.062 1 0.015
Coupled Cluster CCD   3 0.122 3 0.018 3 0.132 3 0.018 3 0.018 3 0.013 3 0.017 3 0.017 3 0.015 1 0.021 3 0.023 3 0.011 3 0.040 3 0.010
CCSD         3 0.020             3 0.025 3 0.010    
CCSD(T)         3 0.023           1 0.026 3 0.027 3 0.009 3 0.045 3 0.009
CCSD(T)=FULL         3 0.020           1 0.027 3 0.025 3 0.013 3 0.042 2 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 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
hartree fock HF 3 0.116   3 0.122   3 0.114 3 0.134
density functional B3LYP 3 0.132   3 0.133   3 0.130 3 0.144
Moller Plesset perturbation MP2 3 0.141   3 0.148   3 0.133 3 0.156
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.