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Comparison of experiment and theory for rVO

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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  
SVWN   1 0.020     1 0.033 1 0.033 1 0.027 1 0.032 1 0.032 1 0.037   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 2 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 0.015 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 2 0.027 1 0.000 1 0.032 1 0.032 1 0.026 1 0.036 1 0.036 1 0.033 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 0.014 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 2 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 2 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 0.010             1 0.003  
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 0.083 1 0.093 1 0.093 1 0.094 2 0.122 1 0.090 1 0.083 2 0.120 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 0.005 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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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) 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 0.202   1 0.204   1 0.210 1 0.181
density functional B3LYP 1 0.024   1 0.024   1 0.018 1 0.002
Moller Plesset perturbation MP2 1 0.080   1 0.081   1 0.107 1 0.103
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.