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Comparison of experiment and theory for rO=Ti

Species with coordinate rO=Ti
Species Name
TiO Titanium 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 0.003
composite G2 1 0.040
CBS-Q 1 0.038

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 0.013 1 0.001 1 0.001 1 0.020 1 0.028 1 0.028 1 0.016 1 0.040 1 0.040 1 0.029 1 0.007 1 0.022 1 0.020 1 0.020 1 0.015 1 0.018 1 0.020
ROHF   1 0.019 1 0.019 1 0.003 1 0.033 1 0.033 1 0.021 1 0.047 1 0.047   1 0.013 1 0.029 1 0.025 1 0.025 1 0.020 1 0.023 1 0.025
density functional LSDA 1 0.001 1 0.020 1 0.020 1 0.006 1 0.033 1 0.033 1 0.025 1 0.032 1 0.032 1 0.036 1 0.014 1 0.030 1 0.025   1 0.025 1 0.025  
SVWN   1 0.020     1 0.033 1 0.033 1 0.025 1 0.032 1 0.032 1 0.036 1 0.014 1 0.030 1 0.025   1 0.025 1 0.025  
BLYP 1 0.028 1 0.007 1 0.007 1 0.024 1 0.002 1 0.002 1 0.010 1 0.001 1 0.001 1 0.004 1 0.019 1 0.004 1 0.010     1 0.011  
B1B95 1 0.001 1 0.015 1 0.015 1 0.001 1 0.031 1 0.031 1 0.021 1 0.034 1 0.034 1 0.033 1 0.011 1 0.027     1 0.021 1 0.022  
B3LYP 1 0.010 1 0.007 1 0.007 1 0.009 1 0.019 1 0.019 1 0.008 1 0.021 1 0.021 1 0.021 1 0.001 1 0.014 1 0.009 1 0.009 1 0.008 1 0.008 1 0.009
B3LYPultrafine   1 0.008     1 0.019 1 0.019 1 0.008 1 0.021     1 0.001 1 0.014 1 0.009   1 0.008 1 0.008  
B3PW91 1 0.001 1 0.012 1 0.012 1 0.003 1 0.026 1 0.026 1 0.017 1 0.028 1 0.028 1 0.028 1 0.007 1 0.022 1 0.018        
mPW1PW91 1 0.002 1 0.015 1 0.015 1 0.000 1 0.030 1 0.030 1 0.020 1 0.032 1 0.032 1 0.031 1 0.011 1 0.026 1 0.022   1 0.020 1 0.021  
M06-2X 1 0.008 1 0.011 1 0.011 1 0.000 1 0.030 1 0.030 1 0.023 1 0.038 1 0.038 1 0.031 1 0.011 1 0.029 1 0.024   1 0.022 1 0.023  
PBEPBE 1 0.016 1 0.001 1 0.001 1 0.015 1 0.013 1 0.013 1 0.003 1 0.013 1 0.013 1 0.015 1 0.007 1 0.008 1 0.004   1 0.003 1 0.003  
PBEPBEultrafine   1 0.001     1 0.014 1 0.014 1 0.003 1 0.013     1 0.006 1 0.009 1 0.004   1 0.003 1 0.003  
PBE1PBE 1 0.002 1 0.015 1 0.015 1 0.000 1 0.030 1 0.030 1 0.021 1 0.033 1 0.033 1 0.032 1 0.011 1 0.026 1 0.022   1 0.020 1 0.021  
HSEh1PBE 1 0.001 1 0.014 1 0.014 1 0.002 1 0.028 1 0.028 2 0.018 1 0.031 1 0.031 1 0.030 1 0.009 1 0.024 1 0.020   1 0.018 1 0.019  
TPSSh   1 0.003 1 0.003 1 0.012 1 0.016 1 0.016 1 0.006 1 0.017   1 0.018 1 0.002 1 0.011 1 0.007   1 0.006 1 0.006  
wB97X-D     1 0.015   1 0.033   1 0.022   1 0.036   1 0.010 1 0.022 1 0.023     1 0.022  
B97D3   1 0.001     1 0.019       1 0.016             1 0.007  
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 0.003 1 0.036 1 0.036 1 0.009 1 0.016 1 0.018 1 0.002 1 0.044 1 0.035 1 0.021 1 0.002 1 0.017 1 0.009 1 0.010 1 0.002 1 0.006 1 0.008
MP2=FULL 1 0.003 1 0.037 1 0.037 1 0.010 1 0.027 1 0.027 1 0.011 1 0.041 1 0.041 1 0.041 1 0.005 1 0.028 1 0.025 1 0.030 1 0.021 1 0.023 1 0.030
ROMP2 1 0.017 1 0.016 1 0.016 1 0.039 1 0.002 1 0.002 1 0.011 1 0.019 1 0.019 1 0.004 1 0.018 1 0.003 1 0.004   1 0.015    
MP3         1 0.032   1 0.020       1 0.011 1 0.029 1 0.024        
MP3=FULL         1 0.037   1 0.024       1 0.012 1 0.037 1 0.036        
MP4   1 0.032     1 0.002       1 0.007   1 0.022 1 0.000 1 0.012   1 0.017 1 0.015  
MP4=FULL   1 0.033     1 0.002       1 0.007     1 0.005 1 0.006   1 0.007 1 0.008  
B2PLYP 1 0.015 1 0.009 1 0.009 1 0.029 2 0.003 1 0.003 1 0.009 1 0.009 1 0.009 1 0.005 1 0.017 1 0.002 1 0.006   1 0.011 1 0.008  
B2PLYP=FULL 1 0.016 1 0.009 1 0.009 1 0.030 1 0.006 1 0.006 1 0.006 1 0.010 1 0.010 1 0.012 1 0.016 1 0.002 1 0.001   1 0.004 1 0.003  
Configuration interaction CID   1 0.026 1 0.026 1 0.000 1 0.027     1 0.044                  
CISD   1 0.010 1 0.010 1 0.012 1 0.019     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 0.044 1 0.044 1 0.056 1 0.050 1 0.050 1 0.040 1 0.059 1 0.059 1 0.019 1 0.065 1 0.045 1 0.023   1 0.060 1 0.027  
QCISD(T)         1 0.023             1 0.046 1 0.032     1 0.036  
QCISD(T)=FULL         1 0.009   1 0.024         1 0.016 1 0.015 1 0.010 1 0.016 1 0.017 1 0.008
QCISD(TQ)         1 0.037   1 0.028         1 0.035 1 0.023 1 0.019 1 0.022 1 0.019 1 0.018
QCISD(TQ)=FULL         1 0.040   1 0.032         1 0.039 1 0.042   1 0.036    
Coupled Cluster CCD   1 0.027 1 0.027 1 0.001 1 0.025 1 0.025 1 0.011 1 0.042 1 0.042 1 0.026 1 0.004 1 0.022 1 0.016   1 0.008 1 0.012  
CCSD         1 0.014         1 0.015 1 0.008 1 0.009 1 0.006 1 0.006 1 0.003 1 0.003 1 0.004
CCSD=FULL         1 0.022         1 0.036 1 0.004 1 0.020 1 0.019 1 0.024 1 0.016 1 0.017 1 0.025
CCSD(T)         1 0.000           1 0.022 1 0.004 1 0.008 1 0.009 1 0.017 1 0.012 1 0.010
CCSD(T)=FULL         1 0.009           1 0.016 1 0.007 1 0.005 1 0.009 1 0.002 1 0.002 1 0.010
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 0.024   1 0.024   1 0.169 1 0.007
density functional B3LYP 1 0.021   1 0.021   1 0.014 1 0.001
Moller Plesset perturbation MP2 1 0.006   1 0.005   1 0.045 1 0.014
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.