National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CSe (Carbon monoselenide)

Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G2 0.327
G3B3 0.390
G4 0.405

Electron Affinities in eV
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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -3.997 0.119 -0.189 0.339 -0.149 -0.149 0.341 0.192 0.192 -0.110 0.315 -0.011 0.257 0.442  
density functional LSDA -4.034 6.639 0.097 0.398 0.202 0.202 0.936 0.646 0.646     0.374 0.763 1.019  
SVWN   0.136         0.936       0.846        
BLYP -4.552 -0.479 -0.525 -0.201 -0.406 -0.406 0.400 0.053 0.053 -0.340   -0.241 0.174    
B1B95 -4.192 5.709 -0.326 0.036 -0.258 -0.258 0.369 0.113 0.113 -0.198   -0.099 0.206 0.446  
B3LYP -4.126 -0.091 -0.187 0.168 -0.094 -0.094 0.596 0.326 0.326 -0.035 0.511 0.067 0.430 0.681 0.673
B3LYPultrafine                             0.673
B3PW91 -4.031 0.053 -0.060 0.274 0.004 0.004 0.589 0.372 0.372 0.062   0.165 0.463    
mPW1PW91 -3.993 0.088 -0.040 0.304 0.020 0.020 0.602 0.378 0.378 0.076   0.179 0.469    
M06-2X     -0.116   -0.116                    
PBEPBE -4.414 -0.262 -0.328 -0.023 -0.235 -0.235 0.489 0.172 0.172 -0.169   -0.072 0.287    
PBE1PBE         -0.021                    
HSEh1PBE   0.031     -0.028   0.576           0.440    
TPSSh         -0.038   0.544     0.019     0.417    
wB97X-D     -0.098   -0.051   0.542   0.306   0.475 0.542 0.390   0.592
B97D3   -0.272     -0.252       0.170           0.526
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -5.754 -1.182   -0.887 -0.831 -0.831 -0.191 -0.434 -0.434 -0.585 -0.315 -0.677 -0.186 0.027  
MP2=FULL   -1.186 -1.022 -0.899 -0.838 -0.838 -0.197 -0.441 -0.441 -0.616   -0.680      
MP3=FULL         -0.520   0.093                
MP4   -1.450     -0.967                    
B2PLYP         -0.416               0.146    
Configuration interaction CID   -0.660 -0.630 -0.375 -0.485     -0.091              
CISD   -0.695 -0.652 -0.413 -0.508     -0.112              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.870 -0.761 -0.578 -0.593 -0.593 0.059 -0.177 -0.177 -0.289          
QCISD(T)         -0.704             -0.542 0.027 0.242  
Coupled Cluster CCD   -0.784 -0.721 -0.488 -0.553 -0.553 0.058 -0.145 -0.145 -0.281          
CCSD         -0.554                    
CCSD(T)                       -0.537 0.030 0.241  
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 aug-cc-pVDZ aug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.748   0.756   0.603 0.726
density functional B3LYP 0.760   0.775   0.549 0.704
Moller Plesset perturbation MP2 -0.411   -0.403   -0.615 -0.445
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.