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Comparison of experiment and theory for rOGa

Species with coordinate rOGa
Species Name
GaO Gallium monoxide
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 0.122
composite G2 1 0.058
G3 1 0.050
G3B3 1 0.006
G4 1 0.014
CBS-Q 1 0.063

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 0.249 1 0.011 1 0.043 1 0.076 1 0.059 1 0.058 1 0.065 1 0.051 1 0.051 1 0.043 1 0.056 1 0.060 1 0.044 1 0.041 1 0.065 1 0.046 1 0.042
ROHF   1 0.011 1 0.043 1 0.076 1 0.058 1 0.058 1 0.065 1 0.051 1 0.051   1 0.056 1 0.060 1 0.044 1 0.041 1 0.065 1 0.046 1 0.042
density functional LSDA 1 0.367 1 0.045 1 0.045 1 0.036 1 0.056 1 0.056 1 0.051 1 0.063 1 0.063 1 0.055 1 0.059 1 0.050 1 0.067   1 0.049 1 0.069  
SVWN   1 0.109     1 0.056 1 0.056 1 0.051 1 0.063 1 0.063 1 0.055   1 0.050 1 0.067   1 0.049 1 0.069  
BLYP         1 0.003                        
B1B95 1 0.339 1 0.018 1 0.018 1 0.004 1 0.027 1 0.027 1 0.021 1 0.032 1 0.032 1 0.029 1 0.029 1 0.020 1 0.037   1 0.020 1 0.038  
B3LYP 1 0.346 1 0.075 1 0.007 1 0.006 1 0.014 1 0.014 1 0.007 1 0.020 1 0.020 1 0.017 1 0.015 1 0.008 1 0.024 1 0.028 1 0.005 1 0.024 1 0.027
B3LYPultrafine         1 0.013             1 0.007 1 0.024   1 0.004 1 0.024  
mPW1PW91 1 0.342 1 0.079 1 0.016 1 0.005 1 0.028 1 0.028 1 0.023 1 0.034 1 0.034 1 0.030 1 0.030 1 0.020 1 0.038   1 0.021 1 0.039  
M06-2X 1 0.321 1 0.075 2 0.018 1 0.003 1 0.029 1 0.029 1 0.024 1 0.031 1 0.031 1 0.030 1 0.024 1 0.024 1 0.033   1 0.023 1 0.032  
PBEPBE   1 0.079 1 0.012 1 0.005 1 0.022 1 0.022 1 0.017 1 0.029 1 0.029 1 0.025 1 0.025 1 0.017 1 0.033   1 0.016 1 0.034  
PBEPBEultrafine         1 0.022             1 0.016 1 0.034   1 0.015 1 0.034  
PBE1PBE 1 0.343 1 0.016 1 0.016 1 0.005 1 0.028 1 0.028 1 0.023 1 0.034 1 0.034 1 0.031 1 0.030 1 0.021 1 0.039   1 0.022 1 0.040  
HSEh1PBE 1 0.344 1 0.080 1 0.015 1 0.003 1 0.025 1 0.025 1 0.020 1 0.031 1 0.031 1 0.028 1 0.027 1 0.018 1 0.035   1 0.018 1 0.036  
TPSSh                   1 0.028              
wB97X-D     1 0.005   1 0.001   1 0.004   1 0.008   1 0.002 1 0.004 1 0.011     1 0.010  
B97D3   1 0.066     1 0.004       1 0.012             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
Moller Plesset perturbation MP2 1 0.076 1 0.037 1 0.009 1 0.064 2 0.033 1 0.033 1 0.041 2 0.041 1 0.041 1 0.042 1 0.031 1 0.004 1 0.042 1 0.063 1 0.014 1 0.047 1 0.067
MP2=FULL 1 0.078 1 0.040 1 0.011 1 0.037 1 0.027 1 0.027 1 0.024 1 0.035 1 0.035 1 0.023 1 0.031 1 0.004 1 0.045 1 0.078 1 0.017 1 0.063 1 0.095
ROMP2 1 0.073 1 0.021 1 0.021       1 0.058 1 0.057 1 0.057 1 0.056 1 0.007 1 0.015 1 0.018   1 0.014    
MP3         1 0.050   1 0.058                    
MP4   1 0.032     1 0.042       1 0.047   1 0.026 1 0.004 1 0.037   1 0.002 1 0.041  
MP4=FULL   1 0.036     1 0.014       1 0.030     1 0.003 1 0.042   1 0.005 1 0.055  
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 0.044 1 0.004 1 0.046 1 0.026 1 0.026 1 0.031 1 0.030 1 0.030 1 0.033 1 0.025 1 0.005 1 0.034   1 0.008 1 0.036  
QCISD(T)         1 0.025           1 0.029 1 0.006 1 0.039   1 0.011 1 0.041  
Coupled Cluster CCSD         1 0.025           1 0.025 1 0.006 1 0.034 1 0.046 1 0.008 1 0.036  
CCSD=FULL         1 0.017           1 0.023 1 0.006 1 0.036 1 0.053 1 0.010 1 0.043 1 0.060
CCSD(T)         1 0.026           1 0.027 1 0.006 1 0.037 1 0.048 1 0.009 1 0.039 1 0.051
CCSD(T)=FULL         1 0.017           1 0.025 1 0.006 1 0.039   1 0.011 1 0.046 1 0.063
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 0.067   1 0.068   1 0.043 1 0.108
density functional B3LYP 1 0.007   1 0.008   1 0.035 1 0.018
Moller Plesset perturbation MP2 1 0.007   1 0.005   1 0.018 1 0.078
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.