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Comparison of experiment and theory for rHGa

Species with coordinate rHGa
Species Name
GaH Gallium monohydride
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 PM3 1 0.015
PM6 1 0.122
composite G2 1 0.011
G3 1 0.018
G3B3 1 0.036
G4 1 0.022
CBS-Q 1 0.010

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 0.442 1 0.026 1 0.032 1 0.012 1 0.011 1 0.007 1 0.007 1 0.011 1 0.007 1 0.005 1 0.010 1 0.011 1 0.010 1 0.008 1 0.011 1 0.010 1 0.008
density functional LSDA 1 0.314 1 0.050 1 0.050 1 0.031 1 0.025 1 0.021 1 0.021 1 0.023 1 0.018 1 0.005 1 0.022 1 0.030 1 0.015   1 0.027 1 0.015  
SVWN   1 0.030     1 0.025 1 0.021 1 0.021 1 0.023 1 0.018 1 0.005   1 0.030 1 0.015   1 0.027 1 0.015  
BLYP 1 0.313 1 0.046 1 0.071 1 0.053 2 0.044 1 0.040 1 0.041 1 0.048 1 0.043 1 0.030 1 0.046 1 0.055 1 0.040        
B1B95 1 0.302 1 0.046 1 0.046 1 0.027 1 0.021 1 0.021 1 0.016 1 0.022 1 0.017 1 0.004 1 0.020 1 0.025 1 0.017   1 0.024 1 0.016  
B3LYP 1 0.327 1 0.036 1 0.054 1 0.036 1 0.030 1 0.025 1 0.025 1 0.030 1 0.025 1 0.012 1 0.028 1 0.036 1 0.024 1 0.022 1 0.033 1 0.024 1 0.021
B3LYPultrafine         1 0.029             1 0.035 1 0.023   1 0.032 1 0.023  
B3PW91 1 0.307 1 0.038 1 0.052 1 0.030 1 0.025 1 0.021 1 0.021 1 0.025 1 0.019 1 0.006 1 0.023 1 0.028 1 0.019        
mPW1PW91 1 0.309 1 0.036 1 0.048 1 0.026 1 0.021 1 0.016 1 0.016 1 0.021 1 0.015 1 0.002 1 0.019 1 0.024 1 0.016   1 0.022 1 0.015  
M06-2X 1 0.350 1 0.023 2 0.028 1 0.023 1 0.016 1 0.012 1 0.012 1 0.022 1 0.017 1 0.003 1 0.020 1 0.022 1 0.018   1 0.023 1 0.020  
PBEPBE 1 0.292 1 0.049 1 0.069 1 0.046 1 0.042 1 0.035 1 0.035 1 0.042 1 0.036 1 0.021 1 0.040 1 0.046 1 0.035   1 0.044 1 0.035  
PBEPBEultrafine         1 0.041             1 0.046 1 0.034   1 0.043 1 0.034  
PBE1PBE 1 0.306 1 0.050 1 0.050 1 0.028 1 0.023 1 0.023 1 0.019 1 0.023 1 0.017 1 0.004 1 0.021 1 0.026 1 0.018   1 0.024 1 0.018  
HSEh1PBE 1 0.309 1 0.037 1 0.050 1 0.029 1 0.024 1 0.019 1 0.019 1 0.024 1 0.018 1 0.005 1 0.022 1 0.027 1 0.018   1 0.025 1 0.018  
TPSSh                   1 0.003              
wB97X-D     1 0.040   1 0.018   1 0.016   1 0.013   1 0.017 1 0.016 1 0.014     1 0.013  
B97D3   1 0.049     1 0.035       1 0.032             1 0.030  
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 0.235 1 0.045 1 0.036 1 0.033 2 0.023 1 0.009 1 0.009 2 0.020 1 0.009 1 0.006 1 0.014 1 0.003 1 0.016 1 0.031 1 0.006 1 0.019 1 0.038
MP2=FULL 1 0.227 1 0.044 1 0.035 1 0.030 1 0.020 1 0.001 1 0.001 1 0.006 1 0.015 1 0.024 1 0.015 1 0.002 1 0.028 1 0.055 1 0.001 1 0.034 1 0.074
MP3         1 0.031   1 0.011                    
MP4   1 0.062     1 0.036       1 0.015   1 0.009 1 0.008 1 0.010   1 0.013 1 0.012  
MP4=FULL   1 0.061     1 0.032       1 0.011     1 0.006 1 0.023   1 0.007 1 0.029  
Configuration interaction CID   1 0.061 1 0.047 1 0.047 1 0.034     1 0.032                  
CISD   1 0.064 1 0.049 1 0.050 1 0.037     1 0.035                  
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 0.067 1 0.052 1 0.053 1 0.039 1 0.015 1 0.015 1 0.037 1 0.016 1 0.002 1 0.004 1 0.010 1 0.006   1 0.015 1 0.008  
QCISD(T)         1 0.041           1 0.003 1 0.011 1 0.006   1 0.015 1 0.008  
Coupled Cluster CCD   1 0.063 1 0.049 1 0.050 1 0.035 1 0.013 1 0.013 1 0.034 1 0.013 1 0.004 1 0.005 1 0.009 1 0.006   1 0.013 1 0.008  
CCSD         1 0.039           1 0.003 1 0.010 1 0.005 1 0.019 1 0.015 1 0.007 1 0.025
CCSD=FULL         1 0.036           1 0.002 1 0.010 1 0.015 1 0.039 1 0.010 1 0.020 1 0.057
CCSD(T)         1 0.041           1 0.003 1 0.011 1 0.005 1 0.018 1 0.015 1 0.007 1 0.025
CCSD(T)=FULL         1 0.038           1 0.001 1 0.010 1 0.016 1 0.039 1 0.010 1 0.021 1 0.057
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 0.006   1 0.013   1 0.021 1 0.040
density functional B3LYP 1 0.030   1 0.038   1 0.039 1 0.060
Moller Plesset perturbation MP2 1 0.003   1 0.005   1 0.044 1 0.068
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.