return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for BeS (beryllium sulfide)

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 G4 2.396
CBS-Q 2.344

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 -2.322 2.184 2.051 2.180 2.029 2.029 2.341 2.308 2.308 1.997 2.248 2.099 2.225   2.319
density functional LSDA -1.395 5.209 2.397 2.429 2.339 2.339 2.765 2.721 2.721 2.335   2.484 2.665 2.797  
SVWN   2.477     2.339   2.765                
BLYP   1.857 1.783 1.822 1.739 1.739 2.219 2.137 2.137 1.743   1.881      
B1B95 -1.780 4.452 1.933 1.985 1.885 1.877 2.255 2.195 2.195 1.858   1.998 2.141 2.290  
B3LYP -1.696 2.144 2.055 2.112 2.012 2.012 2.428 2.369 2.369 2.007 2.317 2.136 2.304   2.415
B3LYPultrafine         2.012                    
B3PW91   2.279 2.189 2.235 2.132 2.132 2.472 2.429 2.429 2.115          
mPW1PW91 -1.821 2.315 2.198 2.250 2.166 2.166 2.506 2.455 2.432 2.123     2.376    
M06-2X         2.003                    
PBEPBE   2.091 2.015 2.046 1.960 1.960 2.376 2.302 2.302 1.949   2.089 2.244    
PBE1PBE         2.113                    
HSEh1PBE         2.098                    
TPSSh             2.415                
Moller Plesset perturbation MP2   1.760 1.726 1.751 1.715 1.715 2.116 2.100 2.100 1.855 2.017 1.908 2.142 2.303 2.292
MP2=FULL   1.759     1.710 1.710 2.111 2.099 2.099            
MP3         1.793                    
MP3=FULL         1.789   2.179                
MP4         1.642               2.113    
B2PLYP         1.823               2.164    
Configuration interaction CID         1.831     2.190              
CISD         1.807                    
Quadratic configuration interaction QCISD   1.758     1.732 1.732 2.129 2.123 2.123     1.935 2.190    
QCISD(T)         1.678                    
Coupled Cluster CCD         1.801     2.176       1.988      
CCSD         1.780                    
CCSD(T)                       1.909 2.169 2.312 2.322

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 2.433 2.274 2.460 2.303 2.312 2.332
density functional B3LYP 2.425 2.313 2.446 2.343 2.324 2.333
Moller Plesset perturbation MP2 2.074 2.073 2.096 2.112 1.928 2.012
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.