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Comparison of experiment and theory for rCSe

Species with coordinate rCSe
Species Name
CH3SeH Methane selenol
CSe2 Carbon diselenide
CH3SeCH3 dimethylselenide
OCSe Carbonyl selenide
CSe Carbon monoselenide
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 7 0.090
PM6 7 0.017
composite G2 5 0.012
G3 4 0.015
G3B3 7 0.023
G4 7 0.014
CBS-Q 5 0.020

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 7 0.039 7 0.033 7 0.011 7 0.024 11 0.014 7 0.014 7 0.019 7 0.013 7 0.013 5 0.023 2 0.014 7 0.014 7 0.012 7 0.013 2 0.015 7 0.012 4 0.008 1 0.008
density functional LSDA 7 0.039 7 0.018 7 0.011 7 0.017 7 0.015 7 0.016 7 0.021 7 0.009 7 0.009 6 0.033   4 0.009 7 0.009 7 0.013   7 0.008 4 0.012  
SVWN   7 0.020     7 0.015 4 0.014 7 0.021 4 0.008 4 0.008 4 0.031   3 0.013 4 0.007 4 0.012   4 0.006 4 0.012  
BLYP 7 0.026 7 0.055 7 0.042 7 0.060 10 0.032 7 0.031 7 0.027 7 0.038 7 0.038 7 0.014   4 0.041 7 0.039 7 0.034   3 0.047 2 0.047  
B1B95 6 0.034 6 0.020 6 0.010 7 0.021 5 0.009 7 0.009 7 0.016 7 0.002 7 0.002 7 0.023   4 0.004 7 0.003 7 0.005   7 0.003 6 0.006  
B3LYP 7 0.028 7 0.038 7 0.023 7 0.039 7 0.013 7 0.012 7 0.012 7 0.017 7 0.017 7 0.009   7 0.017 7 0.018 7 0.013 1 0.011 7 0.019 7 0.014 1 0.011
B3LYPultrafine   4 0.037     4 0.016 4 0.015 4 0.014 4 0.020       4 0.019 4 0.020 5 0.015   4 0.021 7 0.015  
B3PW91 7 0.030 7 0.031 7 0.015 7 0.028 7 0.006 7 0.006 7 0.011 7 0.007 7 0.006 7 0.017   4 0.008 7 0.007 7 0.004   3 0.010 4 0.005  
mPW1PW91 7 0.032 7 0.027 7 0.011 7 0.024 7 0.008 7 0.008 7 0.014 7 0.004 7 0.003 7 0.021   4 0.005 7 0.004 7 0.003   5 0.004 4 0.002  
M06-2X 4 0.034 4 0.029 7 0.011 4 0.024 7 0.007 4 0.008 4 0.012 4 0.006 4 0.006 6 0.021   4 0.008 4 0.004 6 0.006   4 0.005 6 0.006  
PBEPBE 7 0.026 7 0.043 7 0.028 7 0.042 7 0.014 7 0.013 7 0.010 7 0.020 7 0.019 6 0.010   4 0.021 7 0.020 7 0.016   7 0.021 6 0.015  
PBEPBEultrafine   4 0.040     5 0.014 4 0.014 4 0.012 4 0.021       4 0.021 4 0.021 4 0.017   4 0.023 4 0.017  
PBE1PBE 4 0.032 4 0.009 4 0.009 4 0.023 7 0.008 4 0.007 4 0.012 4 0.003 4 0.003 4 0.021   4 0.003 4 0.002 4 0.002   4 0.003 4 0.002  
HSEh1PBE 4 0.032 7 0.028 4 0.011 4 0.025 7 0.007 4 0.006 7 0.013 4 0.005 4 0.004 4 0.020   4 0.005 4 0.004 7 0.003   4 0.005 4 0.002  
TPSSh 2 0.006 4 0.035 4 0.021 4 0.036 7 0.010 4 0.010 7 0.009 4 0.015 2 0.019 5 0.015   4 0.015 4 0.014 7 0.010   4 0.016 4 0.010  
wB97X-D 2 0.007 2 0.028 7 0.014 2 0.031 7 0.011 2 0.000 7 0.018 2 0.006 7 0.005 2 0.020   7 0.006 7 0.018 7 0.005   2 0.007 7 0.005  
B97D3 2 0.022 7 0.052 2 0.038 2 0.068 7 0.020 2 0.028 2 0.025 2 0.034 7 0.025 2 0.001   2 0.034 2 0.031 2 0.028   2 0.034 7 0.020  
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 7 0.018 7 0.047 7 0.029 7 0.041 10 0.008 7 0.006 9 0.008 8 0.010 7 0.009 9 0.020   7 0.004 7 0.011 9 0.010   7 0.014 6 0.010  
MP2=FULL 7 0.018 7 0.047 7 0.028 7 0.040 9 0.005 7 0.005 7 0.010 7 0.006 7 0.005 9 0.037   4 0.005 7 0.010 9 0.016   5 0.011 6 0.020  
MP3         4 0.011   7 0.009         4 0.009 4 0.008 4 0.007        
MP3=FULL   2 0.050 2 0.033 2 0.054 7 0.008 2 0.006 7 0.012 2 0.012 2 0.008 2 0.033   4 0.009 4 0.006 4 0.012   2 0.014 2 0.012  
MP4 1 0.159 6 0.085     7 0.026       4 0.028     4 0.023 4 0.029 5 0.016   4 0.034 4 0.018  
MP4=FULL   4 0.062     4 0.017       4 0.024       4 0.027 4 0.013   4 0.031 2 0.015  
B2PLYP 4 0.020 4 0.040 4 0.025 4 0.040 9 0.009 4 0.010 4 0.008 4 0.016 4 0.016 6 0.012   4 0.014 4 0.016 9 0.010   4 0.019 6 0.009  
B2PLYP=FULL 4 0.020 4 0.040 4 0.024 4 0.039 4 0.010 4 0.008 4 0.007 4 0.015 4 0.014 4 0.015   4 0.014 4 0.016 4 0.007   4 0.018 4 0.006  
B2PLYP=FULLultrafine 2 0.003 2 0.044 2 0.028 2 0.051 3 0.011 2 0.012 2 0.009 2 0.018 2 0.016 2 0.018   2 0.017 2 0.015 2 0.008   2 0.018 2 0.006  
Configuration interaction CID 1 0.001 5 0.038 5 0.019 5 0.034 7 0.007     5 0.006 1 0.009                  
CISD 1 0.013 5 0.043 5 0.021 5 0.038 7 0.006     5 0.004 1 0.003                  
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 0.026 7 0.058 7 0.034 7 0.054 9 0.012 7 0.011 5 0.008 7 0.016 7 0.015 9 0.014   4 0.010 6 0.016 6 0.007   4 0.019 6 0.007  
QCISD(T) 1 0.039       7 0.017   1 0.013 3 0.023       4 0.016 5 0.023 6 0.010   5 0.027 4 0.007  
QCISD(T)=FULL         4 0.012   4 0.007           4 0.019 4 0.003   4 0.023 4 0.005  
QCISD(TQ)                               2 0.020    
Coupled Cluster CCD 3 0.018 7 0.046 7 0.027 7 0.042 9 0.008 7 0.007 5 0.010 7 0.010 7 0.009 7 0.015   4 0.008 6 0.010 4 0.005   4 0.013 4 0.005  
CCSD 1 0.014       8 0.010   1 0.004 1 0.006   4 0.016   4 0.009 5 0.012 7 0.006   5 0.016 6 0.006  
CCSD=FULL         6 0.008         4 0.034   4 0.009 4 0.010 6 0.010   4 0.014 6 0.013  
CCSD(T) 1 0.035       7 0.015 2 0.019 3 0.014 3 0.022 2 0.018 2 0.011   4 0.015 5 0.021 4 0.008   5 0.025 4 0.006  
CCSD(T)=FULL         5 0.011             4 0.015 5 0.020 5 0.004   4 0.021 4 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

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 7 0.040   7 0.038   7 0.036 7 0.030
density functional B1B95 2 0.040          
B3LYP 7 0.059   7 0.057   7 0.051 7 0.046
wB97X-D 2 0.046   2 0.045   2 0.044 2 0.039
Moller Plesset perturbation MP2 7 0.067   7 0.063   7 0.060 7 0.056
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.