return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 rSeH

18 10 23 14 56
Species with coordinate rSeH
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 2 0.007
PM6 3 0.007
composite G2 2 0.005
G3 2 0.009
G3B3 3 0.016
G3MP2 2 0.011
G4 3 0.005
CBS-Q 2 0.006

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 3 0.027 3 0.007 3 0.007 3 0.013 3 0.005 3 0.025 1 0.028 3 0.007 3 0.016 1 0.023 3 0.016 3 0.016 3 0.011 3 0.015 3 0.016 3 0.012 2 0.013 3 0.016 2 0.010 3 0.015
ROHF 1 0.029 2 0.008 2 0.005 2 0.011 2 0.006 2 0.023 2 0.006 2 0.006 2 0.014 1 0.024 2 0.014 2 0.014 2 0.010 2 0.013 2 0.014 2 0.010 2 0.013 2 0.014 2 0.010 2 0.013
density functional LSDA 2 0.004 2 0.033 2 0.022 2 0.022 2 0.026 2 0.005 2 0.005 2 0.020 2 0.011 2 0.006 1 0.013 2 0.011 2 0.018 2 0.011   2 0.018 2 0.011      
BLYP 3 0.009 3 0.044 3 0.030 3 0.029 3 0.035 3 0.009 3 0.010 3 0.028 3 0.018 3 0.011 2 0.017 2 0.019 3 0.027 3 0.017   2 0.027 2 0.019   2 0.027 2 0.018
B1B95 2 0.006 2 0.021 2 0.012 3 0.007 2 0.014 3 0.011 3 0.014 3 0.004 3 0.006 3 0.011 2 0.006 2 0.006 3 0.007 3 0.007   3 0.006 3 0.007   2 0.007 2 0.006
B3LYP 3 0.006 3 0.029 3 0.017 3 0.014 3 0.020 3 0.008 3 0.007 3 0.014 3 0.007 3 0.006 2 0.007 3 0.006 3 0.013 3 0.006 3 0.006 3 0.012 3 0.006 3 0.006 2 0.014 2 0.007
B3LYPultrafine   2 0.030     2 0.022 2 0.006 2 0.006 2 0.016   2 0.006 2 0.007 2 0.008 2 0.015 3 0.006   2 0.014 3 0.006   2 0.014 2 0.007
B3PW91 3 0.006 3 0.028 3 0.014 3 0.010 3 0.016 3 0.011 3 0.010 3 0.012 3 0.005 3 0.008 2 0.006 2 0.006 3 0.009 3 0.005   2 0.011 3 0.005   2 0.011 2 0.006
mPW1PW91 3 0.008 3 0.025 3 0.012 3 0.007 3 0.013 3 0.013 3 0.013 3 0.009 3 0.006 3 0.010 2 0.006 2 0.005 3 0.007 3 0.005   2 0.009 2 0.005   2 0.008 2 0.005
M06-2X 2 0.013 2 0.026 3 0.014 2 0.008 3 0.012 2 0.012 2 0.012 2 0.010 2 0.006 3 0.010 3 0.007 2 0.006 2 0.008 3 0.006   2 0.008 3 0.006   2 0.008 2 0.006
PBEPBE 3 0.007 3 0.043 3 0.026 3 0.024 3 0.028 3 0.020 3 0.006 3 0.024 3 0.015 3 0.008 2 0.015 2 0.016 3 0.021 3 0.014   3 0.020 3 0.014   2 0.022 2 0.016
PBEPBEultrafine   2 0.044     3 0.028 2 0.007 2 0.007 2 0.025   2 0.009 2 0.015 2 0.016 2 0.023 2 0.016   2 0.022 2 0.016   2 0.022 2 0.016
PBE1PBE 2 0.006 2 0.015 2 0.015 2 0.010 3 0.014 2 0.016 2 0.010 2 0.012 2 0.006 2 0.008 2 0.005 2 0.005 2 0.009 2 0.006   2 0.009 2 0.006   2 0.009 2 0.005
HSEh1PBE 2 0.006 3 0.027 2 0.016 2 0.012 3 0.016 2 0.010 3 0.011 2 0.013 2 0.006 2 0.007 2 0.006 2 0.006 2 0.010 3 0.005   2 0.010 2 0.006   2 0.010 2 0.006
TPSSh 2 0.005 2 0.028 2 0.015 2 0.010 3 0.016 2 0.009 3 0.012 2 0.013 2 0.006 3 0.009 2 0.005 2 0.006 2 0.011 3 0.005 2 0.005 2 0.011 2 0.006 2 0.005 2 0.011 2 0.006
wB97X-D 2 0.009 2 0.023 3 0.012 2 0.007 3 0.014 2 0.012 3 0.015 2 0.010 3 0.006 2 0.009 2 0.006 3 0.006 3 0.011 3 0.006 2 0.006 2 0.008 3 0.006 2 0.006 2 0.008 2 0.006
B97D3 2 0.014 3 0.036 2 0.023 2 0.022 3 0.024 2 0.005 3 0.005 2 0.021 3 0.010 2 0.006 3 0.008 3 0.009 2 0.019 3 0.009 2 0.010 2 0.018 3 0.008 2 0.010 2 0.018 3 0.008
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 3 0.011 3 0.023 3 0.010 3 0.008 3 0.017 3 0.020 3 0.019 3 0.011 3 0.011 3 0.016 2 0.008 3 0.017 3 0.007 3 0.020 2 0.020 3 0.006 3 0.020 2 0.021 2 0.006 2 0.017
MP2=FULL 3 0.011 3 0.023 3 0.010 3 0.007 3 0.016 3 0.022 3 0.022 3 0.008 3 0.015 3 0.026 2 0.013 2 0.015 3 0.008 3 0.027 2 0.025 2 0.006 3 0.028 2 0.028 2 0.006 2 0.024
ROMP2 2 0.009 2 0.011 2 0.011 2 0.009 2 0.017 2 0.018 2 0.018 2 0.012 2 0.009 2 0.013 2 0.008 2 0.015 2 0.006 2 0.017   2 0.006     2 0.006 2 0.017
MP3         2 0.023   3 0.020       2 0.006 2 0.012 2 0.005 2 0.012         2 0.006 1 0.006
MP3=FULL   2 0.032 2 0.017 2 0.014 3 0.022 2 0.018 3 0.021 2 0.017 2 0.009 2 0.018 2 0.008 2 0.012 2 0.005 2 0.017   2 0.006 2 0.018   2 0.005 2 0.018
MP4   3 0.034     3 0.025       2 0.005   2 0.006 2 0.010 2 0.006 2 0.010   2 0.008 2 0.009   2 0.008 2 0.010
MP4=FULL   2 0.036     2 0.026       2 0.008   2 0.007   2 0.005 2 0.015   2 0.007 2 0.016   2 0.007 2 0.016
B2PLYP 2 0.007 2 0.026 2 0.014 2 0.011 3 0.018 2 0.012 2 0.011 2 0.013 2 0.005 3 0.011 2 0.006 2 0.006 2 0.008 3 0.008   2 0.008 3 0.008   2 0.008 2 0.006
B2PLYP=FULL 2 0.007 2 0.025 2 0.014 2 0.010 2 0.020 2 0.012 2 0.012 2 0.012 2 0.006 2 0.011 2 0.007 2 0.006 2 0.008 2 0.007   2 0.008 2 0.008   2 0.008 2 0.008
B2PLYP=FULLultrafine 2 0.007 2 0.026 2 0.014 2 0.010 3 0.016 2 0.012 2 0.012 2 0.012 2 0.006 2 0.011 2 0.006 2 0.006 3 0.006 3 0.009   2 0.008 3 0.009   2 0.008 2 0.008
Configuration interaction CID   2 0.036 2 0.017 2 0.018 3 0.020     2 0.018     2 0.006   2 0.004 2 0.014         2 0.005 2 0.015
CISD   2 0.038 2 0.018 2 0.020 3 0.021     2 0.019     2 0.006   2 0.004 2 0.014         2 0.005 2 0.014
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2 0.009 3 0.038 3 0.019 3 0.020 3 0.028 3 0.015 2 0.012 3 0.021 3 0.007 3 0.010 2 0.006 2 0.009 3 0.005 3 0.013   2 0.008 3 0.013   2 0.008 2 0.011
QCISD(T)         3 0.027     2 0.025     2 0.007 2 0.008 2 0.007 2 0.008   2 0.010 2 0.008   2 0.009 2 0.009
QCISD(T)=FULL         2 0.029   2 0.013       2 0.006   2 0.006 2 0.013 2 0.015 2 0.008 2 0.014 2 0.018 2 0.008 2 0.014
QCISD(TQ)         1 0.034   1 0.004           1 0.010 1 0.001 1 0.004 1 0.014 1 0.000      
QCISD(TQ)=FULL         1 0.033                     1 0.012        
Coupled Cluster CCD 2 0.009 3 0.036 3 0.018 3 0.018 3 0.026 3 0.016 2 0.013 3 0.019 3 0.007 3 0.010 2 0.005 2 0.010 3 0.005 2 0.011   2 0.007 2 0.011   2 0.007 2 0.012
CCSD         3 0.028 2 0.012 2 0.012 2 0.023 2 0.005 3 0.010 2 0.006 2 0.009 2 0.006 3 0.013 2 0.013 2 0.008 3 0.013 2 0.014 2 0.008 2 0.011
CCSD=FULL         3 0.027         3 0.019 2 0.007 2 0.009 2 0.005 3 0.019 2 0.018 2 0.007 3 0.020 2 0.021 2 0.007 2 0.016
CCSD(T)   1 0.044 1 0.027 1 0.026 3 0.027 2 0.011 2 0.010 2 0.025 2 0.005 2 0.007 2 0.007 2 0.008 2 0.007 2 0.008 2 0.011 2 0.010 2 0.008 2 0.012 2 0.009 2 0.009
CCSD(T)=FULL         3 0.026           2 0.006 2 0.007 2 0.006 2 0.013 1 0.010 2 0.008 2 0.014 1 0.012 2 0.008 2 0.014
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 daug-cc-pVDZ daug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 3 0.013   3 0.011   3 0.011 3 0.005 2 0.016   3 0.017
ROHF             1 0.020   2 0.014
density functional LSDA             2 0.011   1 0.014
BLYP             2 0.019   2 0.018
B1B95 3 0.038           2 0.006   2 0.006
B3LYP 3 0.039   3 0.037   3 0.034 3 0.027 2 0.007   3 0.006
B3LYPultrafine             2 0.007   2 0.007
B3PW91             2 0.006   2 0.006
mPW1PW91             2 0.005   2 0.005
M06-2X             2 0.006   2 0.006
PBEPBE 1 0.051   1 0.049   1 0.049 1 0.040 2 0.016   3 0.014
PBEPBEultrafine             2 0.016   2 0.015
PBE1PBE             2 0.005   2 0.005
HSEh1PBE             2 0.005   2 0.006
TPSSh             2 0.006   2 0.005
wB97X-D 2 0.035   2 0.034   2 0.033 2 0.024 2 0.006   2 0.006
B97D3             2 0.012   2 0.010
Moller Plesset perturbation MP2 3 0.035   3 0.033   3 0.027 3 0.021 2 0.020   3 0.017
MP2=FULL             2 0.024   2 0.018
ROMP2             1 0.024   2 0.014
MP3             2 0.015   2 0.010
MP3=FULL             2 0.019   2 0.013
MP4             2 0.013   2 0.008
MP4=FULL             2 0.017   2 0.011
B2PLYP             2 0.007   2 0.006
B2PLYP=FULL             2 0.008   2 0.007
B2PLYP=FULLultrafine             2 0.008   2 0.007
Configuration interaction CID             2 0.017   2 0.013
CISD             2 0.017   2 0.012
Quadratic configuration interaction QCISD             2 0.013   2 0.008
QCISD(T)             2 0.011   2 0.006
QCISD(T)=FULL             2 0.015   2 0.009
QCISD(TQ)                 1 0.002
Coupled Cluster CCD             2 0.014   2 0.009
CCSD             2 0.013   2 0.008
CCSD=FULL             2 0.017   2 0.011
CCSD(T)             2 0.011   2 0.006
CCSD(T)=FULL             2 0.015   2 0.009
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.