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Comparison of experiment and theory for rVO

18 10 23 14 56
Species with coordinate rVO
Species Name
VO Vanadium 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 0.010
composite G2 1 0.053
CBS-Q 1 0.055

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 daug-cc-pVTZ
hartree fock HF 1 0.074 1 0.122 1 0.122 1 0.196 1 0.130 1 0.129 1 0.152 1 0.112 1 0.112 1 0.130   1 0.169 1 0.155 1 0.152 1 0.156 1 0.165 1 0.157 1 0.157 1 0.158
ROHF   1 0.025 1 0.025 1 0.006 1 0.041 1 0.041 1 0.031 1 0.049 1 0.049     1 0.023 1 0.039 1 0.035 1 0.035 1 0.031 1 0.033 1 0.035  
density functional LSDA 1 0.075 1 0.020 1 0.020 1 0.006 1 0.033 1 0.033 1 0.027 1 0.032 1 0.032 1 0.037   1 0.016 1 0.032 1 0.027   1 0.027 1 0.026    
BLYP 1 0.046 1 0.008 1 0.008 1 0.025 1 0.002 1 0.001 1 0.009 1 0.001 1 0.001 1 0.005   1 0.018 1 0.002 1 0.008          
B1B95 1 0.067   1 0.015 1 0.001 1 0.030 1 0.030 1 0.021     1 0.032   1 0.011 1 0.027 1 0.022   1 0.021 1 0.021    
B3LYP 1 0.060 1 0.007 1 0.007 1 0.010 1 0.018 1 0.018 1 0.008 1 0.018 1 0.018 1 0.021   1 0.001 1 0.014 1 0.010 1 0.010 1 0.009 1 0.008 1 0.010  
B3LYPultrafine   1 0.007     1 0.019 1 0.019 1 0.009 1 0.019       1 0.000 1 0.015 1 0.010   1 0.009 1 0.009    
B3PW91 1 0.064 1 0.011 1 0.011 1 0.006 1 0.025 1 0.025 1 0.016 1 0.024 1 0.024 1 0.028   1 0.006 1 0.021 1 0.017          
mPW1PW91 1 0.067 1 0.014 1 0.014 1 0.003 1 0.028 1 0.028 1 0.019 1 0.028 1 0.028 1 0.031   1 0.010 1 0.024 1 0.021   1 0.019 1 0.019    
M06-2X 1 0.071 1 0.012 1 0.012 1 0.000 1 0.032 1 0.032 1 0.026 1 0.036 1 0.036 1 0.033 1 0.026 1 0.013 1 0.031 1 0.026   1 0.025 1 0.025    
PBEPBE 1 0.057 1 0.000 1 0.000 1 0.016 1 0.012 1 0.012 1 0.004 1 0.011 1 0.011 1 0.015   1 0.006 1 0.009 1 0.004   1 0.004 1 0.003    
PBEPBEultrafine   1 0.000     1 0.013 1 0.013 1 0.004 1 0.011       1 0.006 1 0.010 1 0.005   1 0.004 1 0.003    
PBE1PBE 1 0.072   1 0.014 1 0.003 1 0.029 1 0.029 1 0.020 1 0.029 1 0.029 1 0.031   1 0.010 1 0.025 1 0.022   1 0.020 1 0.020    
HSEh1PBE 1 0.070 1 0.013 1 0.013 1 0.004 1 0.027 1 0.027 1 0.018 1 0.028 1 0.028 1 0.030   1 0.008 1 0.024 1 0.020   1 0.018 1 0.018    
TPSSh   1 0.003 1 0.003 1 0.014 1 0.015 1 0.015 1 0.006 1 0.014   1 0.021   1 0.002 1 0.011 1 0.008   1 0.006 1 0.006    
wB97X-D     1 0.023   1 0.022   1 0.032   1 0.034     1 0.013 1 0.032 1 0.031     1 0.033    
B97D3   1 0.000     1 0.017   1 0.004   1 0.010   1 0.005 1 0.006   1 0.004     1 0.004   1 0.004
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1 0.083 1 0.093 1 0.093 1 0.094 1 0.148 1 0.090 1 0.083 1 0.148 1 0.084 1 0.095   1 0.079 1 0.097 1 0.093 1 0.095 1 0.088 1 0.092 1 0.094  
MP2=FULL 1 0.083 1 0.095 1 0.095 1 0.095 1 0.094 1 0.094 1 0.087 1 0.088 1 0.088 1 0.104   1 0.082 1 0.102 1 0.099 1 0.101 1 0.096 1 0.098 1 0.101  
ROMP2 1 0.071   1 0.005 1 0.025 1 0.013 1 0.013 1 0.002 1 0.032 1 0.032 1 0.019   1 0.004 1 0.012 1 0.013   1 0.001      
MP3         1 0.068   1 0.061         1 0.056 1 0.073 1 0.070          
MP3=FULL         1 0.071   1 0.062         1 0.054 1 0.076 1 0.070          
MP4   1 0.092     1 0.088       1 0.079     1 0.078 1 0.095 1 0.091   1 0.086 1 0.090    
MP4=FULL   1 0.093     1 0.090       1 0.082       1 0.099 1 0.097   1 0.093 1 0.096    
B2PLYP 1 0.059 1 0.001 1 0.001 1 0.017 1 0.011 1 0.011 1 0.001 1 0.014 1 0.014 1 0.016   1 0.007 1 0.009 1 0.006   1 0.001 1 0.004    
B2PLYP=FULL 1 0.059 1 0.002 1 0.002 1 0.017 1 0.014 1 0.014 1 0.003 1 0.015 1 0.015 1 0.021   1 0.006 1 0.013 1 0.008   1 0.008 1 0.006    
B2PLYP=FULLultrafine         1 0.015               1 0.013 1 0.008     1 0.006    
Configuration interaction CID   1 0.062 1 0.062 1 0.066 1 0.073     1 0.069                      
CISD         1 0.056     1 0.056                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1 0.026 1 0.026 1 0.045 1 0.004 1 0.004 1 0.004 1 0.002 1 0.002 1 0.015   1 0.017 1 0.005 1 0.010   1 0.002 1 0.009    
QCISD(T)         1 0.009             1 0.032 1 0.013 1 0.009   1 0.022 1 0.012    
QCISD(T)=FULL         1 0.006   1 0.023           1 0.007 1 0.012 1 0.010 1 0.011 1 0.014 1 0.010  
QCISD(TQ)         1 0.081   1 0.104           1 0.093 1 0.075   1 0.101 1 0.078 1 0.071  
QCISD(TQ)=FULL         1 0.065   1 0.092           1 0.073 1 0.071   1 0.078      
Coupled Cluster CCD   1 0.065 1 0.065 1 0.070 1 0.074 1 0.074 1 0.068 1 0.071 1 0.071 1 0.079   1 0.063 1 0.080 1 0.077   1 0.072 1 0.076    
CCSD         1 0.000             1 0.024 1 0.001 1 0.004 1 0.006 1 0.011 1 0.001 1 0.005  
CCSD=FULL         1 0.012             1 0.015 1 0.015 1 0.015 1 0.019 1 0.011 1 0.013 1 0.020  
CCSD(T)         1 0.015             1 0.012 1 0.011 1 0.015 1 0.016 1 0.000 1 0.010 1 0.014  
CCSD(T)=FULL         1 0.023             1 0.002 1 0.023 1 0.019 1 0.020 1 0.021 1 0.015 1 0.021  
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 daug-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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1 0.202   1 0.204   1 0.210 1 0.181     1 0.061
density functional B3LYP 1 0.024   1 0.024   1 0.018 1 0.002     1 0.011
PBEPBE                 1 0.006
Moller Plesset perturbation MP2 1 0.080   1 0.081   1 0.107 1 0.103     1 0.148
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.