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Comparison of experiment and theory for rOSc

Species with coordinate rOSc
Species Name
ScO Scandium 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 0.001
composite G2 1 0.035
CBS-Q 1 0.035

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 0.193 1 0.019 1 0.019 1 0.006 1 0.031 1 0.031 1 0.016 1 0.050 1 0.050 1 0.031 1 0.008 1 0.018 1 0.021 1 0.022 1 0.013 1 0.020 1 0.022
ROHF   1 0.019 1 0.019 1 0.006 1 0.031 1 0.031 1 0.016 1 0.050 1 0.050   1 0.008 1 0.018 1 0.021 1 0.022 1 0.013 1 0.020 1 0.022
density functional LSDA 1 0.186 1 0.027 1 0.027 1 0.012 1 0.037 1 0.037 1 0.025 1 0.039 1 0.039 1 0.039 1 0.015 1 0.026 1 0.026   1 0.022 1 0.025  
SVWN   1 0.027     1 0.037 1 0.037 1 0.025 1 0.039 1 0.039 1 0.039   1 0.026 1 0.026   1 0.022 1 0.025  
BLYP 1 0.211 1 0.000 1 0.000 1 0.018 2 0.004 1 0.005 1 0.010 1 0.007 1 0.007 1 0.008 1 0.019 1 0.007 1 0.009        
B1B95 1 0.197 1 0.022 1 0.022 1 0.007 1 0.035 1 0.035 1 0.022 1 0.041 1 0.041 1 0.036 1 0.013 1 0.023 1 0.024   1 0.019 1 0.023  
B3LYP 1 0.201 1 0.015 1 0.015 1 0.004 1 0.023 1 0.023 1 0.008 1 0.027 1 0.027 1 0.024 1 0.000 1 0.011 1 0.010 1 0.011 1 0.006 1 0.009 1 0.011
B3LYPultrafine   1 0.015     1 0.023 1 0.023 1 0.009 1 0.028     1 0.000 1 0.011 1 0.011   1 0.006 1 0.009  
B3PW91 1 0.199 1 0.019 1 0.019 1 0.003 1 0.030 1 0.030 1 0.017 1 0.035 1 0.035 1 0.032 1 0.009 1 0.019 1 0.020        
mPW1PW91 1 0.197 1 0.022 1 0.022 1 0.005 1 0.034 1 0.034 1 0.021 1 0.040 1 0.040 1 0.035 1 0.012 1 0.022 1 0.023   1 0.018 1 0.022  
M06-2X 1 0.195 1 0.017 2 0.028 1 0.004 1 0.032 1 0.032 1 0.021 1 0.044 1 0.044 1 0.033 1 0.010 1 0.022 1 0.024   1 0.017 1 0.022  
PBEPBE 1 0.206 1 0.009 1 0.009 1 0.009 1 0.018 1 0.018 1 0.003 1 0.020 1 0.020 1 0.020 1 0.005 1 0.005 1 0.005   1 0.000 1 0.004  
PBEPBEultrafine   1 0.009     1 0.018 1 0.018 1 0.004 1 0.021     1 0.005 1 0.006 1 0.005   1 0.001 1 0.004  
PBE1PBE 1 0.197 1 0.022 1 0.022 1 0.005 1 0.034 1 0.034 1 0.021 1 0.041 1 0.041 1 0.036 1 0.013 1 0.023 1 0.024   1 0.018 1 0.023  
HSEh1PBE 1 0.197 1 0.021 1 0.021 1 0.004 1 0.032 1 0.032 1 0.019 1 0.039 1 0.039 1 0.034 1 0.010 1 0.021 1 0.022   1 0.016 1 0.021  
TPSSh   1 0.010 1 0.010 1 0.007 1 0.020 1 0.020 1 0.007 1 0.024   1 0.022 1 0.001 1 0.008 1 0.009   1 0.004 1 0.008  
wB97X-D     1 0.024   1 0.040   1 0.023   1 0.047   1 0.012 1 0.023 1 0.025     1 0.024  
B97D3   1 0.007     1 0.025       1 0.024             1 0.009  
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 0.202 1 0.018 1 0.018 1 0.041 2 0.010 1 0.006 1 0.023 2 0.014 1 0.014 1 0.009 1 0.028 1 0.020 1 0.023 1 0.025 1 0.033 1 0.028 1 0.027
MP2=FULL 1 0.202 1 0.019 1 0.019 1 0.043 1 0.011 1 0.011 1 0.007 1 0.027 1 0.027 1 0.024 1 0.018 1 0.008 1 0.005 1 0.015 1 0.012 1 0.009 1 0.016
ROMP2   1 0.021 1 0.021 1 0.043 1 0.007 1 0.007 1 0.024 1 0.012 1 0.012 1 0.010 1 0.030 1 0.020 1 0.023   1 0.034    
MP3         1 0.029   1 0.014       1 0.007 1 0.017 1 0.011        
MP3=FULL         1 0.039   1 0.022       1 0.010 1 0.022 1 0.031        
MP4   1 0.098     1 0.094       1 0.090   1 0.101 1 0.107 1 0.093   1 0.115 1 0.098  
MP4=FULL   1 0.096     1 0.080       1 0.098     1 0.100 1 0.077   1 0.097 1 0.071  
B2PLYP 1 0.204 1 0.009 1 0.009 1 0.030 1 0.003 1 0.003 1 0.013 1 0.010 1 0.010 1 0.003 1 0.021 1 0.011 1 0.011   1 0.018 1 0.013  
B2PLYP=FULL 1 0.204 1 0.009 1 0.009 1 0.031 1 0.007 1 0.007 1 0.009 1 0.014 1 0.014 1 0.013 1 0.019 1 0.008 1 0.004   1 0.012 1 0.004  
Configuration interaction CID   1 0.008 1 0.008 1 0.016 1 0.019     1 0.041                  
CISD   1 0.001 1 0.001 1 0.026 1 0.013     1 0.033                  
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 0.032 1 0.032 1 0.066 1 0.011 1 0.011 1 0.027 1 0.005 1 0.005 1 0.012 1 0.035 1 0.028 1 0.023   1 0.037 1 0.026  
QCISD(T)         1 0.019           1 0.045 1 0.036 1 0.035   1 0.047 1 0.039  
QCISD(T)=FULL         1 0.003   1 0.022         1 0.025 1 0.014 1 0.005 1 0.027 1 0.008 1 0.003
QCISD(TQ)         1 0.026   1 0.010         1 0.013 1 0.002 1 0.001 1 0.001 1 0.002 1 0.002
QCISD(TQ)=FULL         1 0.036   1 0.021         1 0.017 1 0.026   1 0.012    
Coupled Cluster CCD   1 0.005 1 0.005 1 0.020 1 0.015 1 0.015 1 0.001 1 0.037 1 0.037 1 0.010 1 0.008 1 0.002 1 0.003   1 0.011 1 0.007  
CCSD         1 0.011           1 0.013 1 0.003 1 0.007 1 0.008 1 0.015 1 0.011 1 0.010
CCSD=FULL         1 0.022           1 0.009 1 0.003 1 0.013 1 0.022 1 0.000 1 0.017 1 0.024
CCSD(T)         1 0.009           1 0.034 1 0.025 1 0.026 1 0.028 1 0.037 1 0.031 1 0.030
CCSD(T)=FULL         1 0.005           1 0.026 1 0.016 1 0.004 1 0.004 1 0.018 1 0.000 1 0.006
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 0.017   1 0.016   1 0.000 1 0.001
density functional B3LYP 1 0.018   1 0.017   1 0.011 1 0.006
Moller Plesset perturbation MP2 1 0.043   1 0.044   1 0.044 1 0.028
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.