return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Experimental > Same bond/angle many molecules OR Comparisons > Geometry > Bonds, angles > Same bond/angle many molecules

Comparison of experiment and theory for rSeO

Species with coordinate rSeO
Species Name
SeO2 Selenium dioxide
SeO Selenium 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 PM3 4 0.030
PM6 4 0.012
composite G2 3 0.034
G3B3 4 0.025
G4 4 0.013
CBS-Q 2 0.024

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 4 0.055 4 0.018 4 0.007 4 0.032 9 0.034 4 0.033 4 0.038 4 0.041 4 0.041 4 0.053 3 0.050 4 0.044 4 0.031 4 0.049 4 0.051 4 0.028 2 0.047 2 0.050
ROHF 1 0.026 1 0.022 1 0.000 1 0.027 1 0.036 1 0.036 1 0.044 1 0.043 1 0.043 1 0.059     1 0.032 1 0.054   1 0.032 1 0.054  
density functional LSDA 4 0.108 4 0.060 4 0.048 4 0.090 4 0.021 4 0.021 4 0.015 4 0.016 4 0.016 4 0.004     4 0.027 4 0.004   4 0.027 1 0.004  
SVWN   4 0.064     3 0.021   4 0.015         4 0.011            
BLYP 4 0.134 4 0.094 4 0.079 3 0.125 8 0.054 4 0.053 4 0.046 4 0.051 4 0.051 4 0.027     3 0.060 4 0.037        
B1B95 4 0.098 4 0.052 4 0.038 4 0.078 1 0.009 4 0.010 4 0.004 4 0.006 4 0.006 4 0.013     4 0.015 4 0.009 1 0.010 4 0.013 3 0.007 1 0.011
B3LYP 4 0.107 4 0.067 4 0.051 4 0.092 4 0.023 4 0.023 4 0.017 4 0.019 4 0.019 4 0.002   4 0.015 4 0.029 4 0.007 2 0.006 4 0.029 4 0.008 2 0.006
B3LYPultrafine         1 0.025                 2 0.004     4 0.011  
B3PW91 4 0.104 4 0.062 4 0.045 4 0.085 4 0.016 4 0.016 4 0.009 4 0.012 4 0.012 4 0.008     4 0.021 4 0.002     2 0.003  
mPW1PW91 4 0.098 4 0.056 4 0.039 4 0.078 4 0.010 4 0.010 4 0.003 4 0.006 4 0.006 4 0.014     4 0.015 4 0.007        
M06-2X     4 0.009   4 0.003         2 0.018       2 0.012     2 0.010  
PBEPBE 4 0.128 2 0.089 2 0.072 2 0.112 2 0.041 2 0.041 2 0.031 1 0.040 3 0.038 3 0.015     2 0.050 2 0.026 1 0.024 1 0.047 4 0.025 1 0.023
PBEPBEultrafine         2 0.040                          
PBE1PBE         4 0.010                          
HSEh1PBE   3 0.057     3 0.011   3 0.006             3 0.006        
TPSSh         4 0.032   4 0.024     4 0.005       4 0.012        
wB97X-D     4 0.048   4 0.012   4 0.005   4 0.004     4 0.003 4 0.005 4 0.008     4 0.007  
B97D3   4 0.086     4 0.042       4 0.031               4 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
Moller Plesset perturbation MP2 4 0.124 4 0.098 4 0.085 4 0.134 10 0.048 4 0.050 8 0.040 8 0.039 4 0.043 6 0.017   4 0.037 4 0.054 5 0.012 1 0.001 4 0.056 2 0.018 1 0.003
MP2=FULL 4 0.124 4 0.097 4 0.085 4 0.133 6 0.045 4 0.048 4 0.040 4 0.043 4 0.043 6 0.010     4 0.053 5 0.008 1 0.003 4 0.054 2 0.012  
MP3         1 0.023   4 0.020                      
MP3=FULL         4 0.018   4 0.008                      
MP4 1 0.061 4 0.115     4 0.065       1 0.084         3 0.031        
B2PLYP         6 0.037         2 0.010       6 0.017     2 0.017  
B2PLYP=FULLultrafine         2 0.034                          
Configuration interaction CID 1 0.041 2 0.064 2 0.050 2 0.082 4 0.009     2 0.005                    
CISD 1 0.091 2 0.075 2 0.054 2 0.094 4 0.010     2 0.005                    
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 1 0.136 4 0.095 4 0.066 4 0.125 6 0.027 4 0.027 2 0.023 4 0.018 4 0.018 6 0.007     4 0.030 6 0.006     2 0.003  
QCISD(T)         4 0.042     1 0.016         2 0.054 4 0.013   1 0.059 1 0.022  
Coupled Cluster CCD 3 0.106 4 0.066 4 0.052 4 0.089 6 0.017 4 0.017 2 0.014 4 0.011 4 0.011 4 0.017     4 0.020 2 0.011   1 0.031 1 0.004  
CCSD         6 0.023         2 0.010       2 0.010     2 0.007  
CCSD=FULL         2 0.020         2 0.017       2 0.014     2 0.013  
CCSD(T)         4 0.039     1 0.026     1 0.007   2 0.052 4 0.012 1 0.014 1 0.058 1 0.021 1 0.012
CCSD(T)=FULL         1 0.052                   1 0.012     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) 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 4 0.047   4 0.048   4 0.049 4 0.039
density functional B1B95 3 0.100          
B3LYP 4 0.109   4 0.108   4 0.109 4 0.100
Moller Plesset perturbation MP2 4 0.158   4 0.158   4 0.157 4 0.145
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.