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Comparison of experiment and theory for rBeO

Species with coordinate rBeO
Species Name
BeO beryllium oxide
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 2 0.027
PM6 1 0.019
composite G2 1 0.035
G3 2 0.035
G3B3 2 0.002
G4 1 0.012
CBS-Q 2 0.034

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
hartree fock HF 2 0.062 2 0.004 2 0.004 2 0.009 2 0.035 2 0.035 2 0.031 2 0.040 2 0.040 2 0.038 2 0.040 1 0.026 2 0.024 1 0.056 2 0.041 1 0.022 2 0.037 2 0.040
density functional LSDA 2 0.004 2 0.034 2 0.034 2 0.027 2 0.002 2 0.002 2 0.004 2 0.005 2 0.005 2 0.002   1 0.012 2 0.012 2 0.004   2 0.010 1 0.004  
SVWN   2 0.034     1 0.002 1 0.002 1 0.004 1 0.005 1 0.005 1 0.002   1 0.012 1 0.012 1 0.004   1 0.010 1 0.004  
BLYP 2 0.016 2 0.046 1 0.046 1 0.041 3 0.014 2 0.017 1 0.021 1 0.010 2 0.010 2 0.012   1 0.028 2 0.027 1 0.011   2 0.028    
B1B95 2 0.007 2 0.027 2 0.027 2 0.022 2 0.007 2 0.004 2 0.001 2 0.010 2 0.010 2 0.008   1 0.003 2 0.007 2 0.011   2 0.005    
B3LYP 2 0.006 2 0.028 2 0.028 1 0.022 2 0.003 2 0.003 2 0.001 1 0.010 1 0.010 2 0.007 2 0.011 1 0.007 2 0.007 1 0.008 2 0.012 1 0.008 2 0.008 2 0.011
B3LYPultrafine         2 0.003               1 0.007 1 0.008   1 0.008 1 0.012  
B3PW91 1 0.005 2 0.030 1 0.030 1 0.024 2 0.003 2 0.003 1 0.000 1 0.009 1 0.009 2 0.006   1 0.007       2 0.008    
mPW1PW91 1 0.010 2 0.026 1 0.026 2 0.020 2 0.007 2 0.007 2 0.003 2 0.013 2 0.013 2 0.010   1 0.004 1 0.004 1 0.011   2 0.005 1 0.011  
M06-2X 1 0.025 1 0.015 2 0.015 1 0.009 2 0.013 1 0.013 1 0.009 1 0.019 1 0.019 1 0.016   1 0.004 1 0.005 1 0.016   1 0.002 1 0.016  
PBEPBE 1 0.016 2 0.047 1 0.047 1 0.043 2 0.017 2 0.017 2 0.020 2 0.010 2 0.010 2 0.013 2 0.007 1 0.027 2 0.028 2 0.011   1 0.028 1 0.011  
PBEPBEultrafine         2 0.017               1 0.028 1 0.011   1 0.028 1 0.011  
PBE1PBE 1 0.010 1 0.027 1 0.027 1 0.021 1 0.006 1 0.006 1 0.002 1 0.012 1 0.012 1 0.009   1 0.005 1 0.006 1 0.010   1 0.006 1 0.010  
HSEh1PBE 1 0.010 2 0.027 1 0.027 1 0.021 2 0.006 1 0.006 1 0.002 1 0.012 1 0.012 1 0.009   1 0.005 1 0.006 2 0.010   1 0.006 1 0.010  
TPSSh   1 0.036 1 0.036 1 0.031 1 0.004 1 0.004 1 0.007 1 0.002   1 0.006     1 0.015 1 0.001   1 0.016 1 0.001  
wB97X-D     1 0.020   1 0.012   1 0.009   1 0.016     1 0.003 1 0.009 1 0.014     1 0.014  
B97D3   1 0.037     1 0.006       1 0.001               1 0.002  
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
Moller Plesset perturbation MP2 1 0.042 2 0.073 2 0.073 2 0.069 3 0.025 2 0.029 2 0.033 3 0.017 2 0.020 2 0.024   2 0.039 2 0.044 1 0.023 2 0.017 2 0.048 2 0.025 2 0.019
MP2=FULL 1 0.042 2 0.073 1 0.073 1 0.068 2 0.025 2 0.025 2 0.029 2 0.017 1 0.017 1 0.010   1 0.038 1 0.041 1 0.018 2 0.010 2 0.037 1 0.014 1 0.011
MP3         2 0.013   1 0.014                      
MP3=FULL         1 0.017   1 0.013                      
MP4   1 0.275     1 0.124     1 0.087 1 0.087     1 0.109 1 0.197 2 0.069   1 0.116 1 0.066  
MP4=FULL   1 0.275     1 0.112       1 0.082       1 0.194 1 0.060   1 0.095 1 0.047  
B2PLYP         1 0.014                          
Configuration interaction CID   1 0.026 1 0.026 1 0.023 1 0.008     1 0.017                    
CISD   1 0.037 1 0.037 1 0.035 1 0.002     1 0.011                    
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
Quadratic configuration interaction QCISD   2 0.082 1 0.082 1 0.083 2 0.040 1 0.040 2 0.041 1 0.030 2 0.030 1 0.023   1 0.048 2 0.056 2 0.018   1 0.052 1 0.018  
QCISD(T)         2 0.007     2 0.006       1 0.021 1 0.023 1 0.014   1 0.029 1 0.015  
Coupled Cluster CCD   1 0.033 1 0.033 1 0.031 1 0.001 1 0.001 1 0.003 1 0.010 1 0.010 1 0.007   1 0.007 2 0.011 1 0.008   1 0.016 1 0.006  
CCSD         2 0.005     2 0.003       1 0.014 1 0.018 1 0.002 1 0.009 1 0.022 1 0.001 1 0.007
CCSD=FULL         1 0.002             1 0.013 1 0.016 1 0.007 1 0.015 1 0.012 1 0.011 1 0.015
CCSD(T)         2 0.022 2 0.022   2 0.014     2 0.009 1 0.032 2 0.038 2 0.013 1 0.007 2 0.040 2 0.015 1 0.008
CCSD(T)=FULL         1 0.018             1 0.031 1 0.036 1 0.009 1 0.000 1 0.028 1 0.004 1 0.000
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

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 2 0.001 2 0.027 2 0.023 2 0.038 2 0.010 2 0.027
density functional B1B95 2 0.031 1 0.004        
B3LYP 1 0.034 1 0.007 1 0.014 1 0.004 1 0.040 1 0.000
Moller Plesset perturbation MP2 2 0.080 2 0.040 2 0.058 2 0.027 2 0.088 2 0.034
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.