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Comparison of experiment and theory for rHSe

Species with coordinate rHSe
Species Name
CH3SeH Methane selenol
H2Se Hydrogen selenide
HSe Selenium monohydride
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 5 0.007
PM6 4 0.006
composite G2 5 0.005
G3B3 4 0.018
G3MP2 1 0.014
G4 4 0.006
CBS-Q 2 0.003

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 5 0.026 5 0.007 5 0.006 5 0.012 11 0.006 5 0.024 5 0.024 5 0.007 5 0.015 2 0.023 5 0.015 4 0.014 5 0.011 5 0.014 5 0.015 5 0.011   5 0.015
ROHF 2 0.029 2 0.003 2 0.007 2 0.014 2 0.004 2 0.028 2 0.028 2 0.008 2 0.018 2 0.024     2 0.014 2 0.017   2 0.014 2 0.018  
density functional LSDA 4 0.005 5 0.038 5 0.021 4 0.022 4 0.026 5 0.005 5 0.005 4 0.020 5 0.011 5 0.006     5 0.018 5 0.010   5 0.017    
SVWN   4 0.039     3 0.027   4 0.005         4 0.011            
BLYP 5 0.010 5 0.045 5 0.031 5 0.030 9 0.036 5 0.010 5 0.010 5 0.029 3 0.022 3 0.015     5 0.028 5 0.018        
B1B95 4 0.005 4 0.025 4 0.012 5 0.008   5 0.013 5 0.012 5 0.010 5 0.005 5 0.009     5 0.008 5 0.006   5 0.006 3 0.006  
B3LYP 5 0.006 5 0.031 5 0.018 5 0.015 5 0.021 5 0.008 5 0.007 5 0.015 3 0.009 4 0.006   4 0.008 5 0.014 5 0.007 4 0.007 5 0.013 5 0.007 5 0.006
B3LYPultrafine         1 0.016                 3 0.009     4 0.007  
B3PW91 5 0.006 5 0.029 5 0.015 5 0.012 5 0.017 5 0.010 5 0.010 5 0.013 3 0.007 3 0.006     5 0.010 5 0.006     3 0.007  
mPW1PW91 5 0.007 5 0.026 5 0.013 5 0.008 5 0.014 5 0.013 5 0.012 5 0.010 3 0.006 3 0.007     5 0.008 5 0.005        
M06-2X     4 0.016   4 0.014         3 0.008       3 0.006     3 0.006  
PBEPBE 5 0.008 5 0.044 5 0.028 5 0.025 5 0.030 5 0.022 5 0.006 5 0.025 3 0.018 5 0.009     5 0.022 5 0.015   5 0.022 5 0.015  
PBEPBEultrafine         3 0.031                          
PBE1PBE         4 0.016                          
HSEh1PBE   4 0.029     4 0.017   4 0.010             4 0.006        
TPSSh         4 0.019   4 0.011     4 0.008       4 0.006        
wB97X-D     4 0.014   4 0.016   4 0.014   4 0.006     4 0.006 4 0.014 4 0.006     4 0.006  
B97D3   4 0.036     4 0.027       4 0.012               4 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) 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 5 0.010 5 0.023 5 0.011 5 0.009 12 0.019 5 0.019 11 0.017 9 0.012 3 0.008 6 0.012   4 0.016 5 0.007 8 0.018 1 0.025 5 0.006 3 0.017 1 0.026
MP2=FULL 5 0.010 5 0.023 5 0.011 5 0.008 8 0.017 5 0.022 5 0.021 5 0.009 3 0.012 6 0.022     5 0.007 8 0.024 1 0.030 3 0.005 3 0.026  
MP3             4 0.019                      
MP3=FULL         4 0.025   4 0.021                      
MP4   5 0.035     5 0.025                 3 0.008        
B2PLYP         7 0.019   1 0.015   1 0.006 3 0.008       7 0.006     3 0.006  
B2PLYP=FULL   1 0.020     1 0.017   1 0.016                      
B2PLYP=FULLultrafine         3 0.019                          
Configuration interaction CID   2 0.033 2 0.013 2 0.016 5 0.021     2 0.014                    
CISD   2 0.036 2 0.014 2 0.018 5 0.022     2 0.015                    
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 3 0.011 5 0.039 5 0.020 5 0.021 8 0.028 5 0.014 2 0.015 5 0.022 3 0.006 6 0.007     5 0.006 7 0.010     3 0.010  
QCISD(T)         5 0.028               2 0.000 4 0.008   2 0.003    
Coupled Cluster CCD 3 0.010 5 0.037 5 0.019 5 0.019 8 0.027 5 0.015 2 0.017 5 0.020 3 0.006 3 0.008     5 0.005 2 0.015        
CCSD         5 0.031         3 0.008       3 0.011     3 0.010  
CCSD=FULL         3 0.030         3 0.017       3 0.017     3 0.018  
CCSD(T)   2 0.044 2 0.027 2 0.026 5 0.028   2 0.005 2 0.029     2 0.002   4 0.007 4 0.008   4 0.010    
CCSD(T)=FULL         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

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 5 0.014   5 0.012   5 0.012 5 0.005
density functional B1B95 5 0.040          
B3LYP 5 0.040   5 0.038   5 0.035 5 0.028
PBEPBE 2 0.051   2 0.049   2 0.049 2 0.040
Moller Plesset perturbation MP2 5 0.036   5 0.033   5 0.028 5 0.022
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.