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

Calculated Electron Affininty for Li (Lithium atom)

Experimental Electron Affinity is 0.61759 ± 0.00022 eV
original data displayed. press to display differences
differences displayed. press to display original data
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 0.782
G2MP2 0.840
G2 0.751
G3 0.742
G3B3 0.755
G3MP2 0.942
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -2.782 -0.401 -0.401 -0.703 -0.662 -0.662 -0.156 -0.283 -0.283 -0.703 -0.377 -0.425 -0.365 -0.215 -0.137 -0.124 -0.123
density functional LSDA -1.457 0.767 0.767 0.529 0.556 0.556 0.913 0.828 0.828 0.539   0.749 0.771   0.931    
BLYP -1.917 0.245 0.245 0.015 0.038 0.038 0.453 0.295 0.295 0.023              
B1B95 -1.947 0.157 0.157 -0.061 0.000 0.000 0.373 0.257 0.257 -0.050   0.162 0.200   0.375    
B3LYP -1.781 0.369 0.369 0.135 0.159 0.159 0.548 0.424 0.424 0.140 0.355 0.353 0.361 0.480 0.560 0.555 0.557
B3LYPultrafine         0.159                        
B3PW91 -1.852 0.367 0.367 0.128 0.153 0.153 0.484 0.426 0.426 0.128              
mPW1PW91 -1.879 0.365 0.354 0.106 0.141 0.141 0.482 0.422 0.411 0.104     0.354        
PBEPBE -1.876 0.342 0.342 0.115 0.136 0.136 0.500 0.403 0.403 0.115   0.326 0.342        
Moller Plesset perturbation MP2FC -2.301 0.010 0.010 -0.264 -0.190 -0.190 0.248 0.154 0.154 -0.164 -0.156 0.036 0.149 0.281 0.299 0.348  
MP2FU   0.012 0.012 -0.261 -0.188 -0.188 0.249 0.158 0.158       0.153 0.286 0.301 0.350 0.368
MP3         0.026                        
MP4   0.342     0.140               0.398     0.537  
Configuration interaction CID   0.422 0.422 0.187 0.227     0.521                  
CISD   0.434 0.425 0.189 0.230     0.520                  
Quadratic configuration interaction QCISD   0.434 0.425 0.196 0.230 0.230 0.559 0.528                  
QCISD(T)         0.226                        
Coupled Cluster CCD   0.431 0.431 0.194 0.227 0.227 0.544 0.521                  
CCSD         0.230                        
CCSD(T)         0.226             0.410 0.475 0.563 0.588 0.610 0.612
CCSD(T)=FULL         0.226             0.410 0.479 0.563 0.588 0.609 0.611
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 -0.534 -0.512 -0.206 -0.199 -0.435 -0.380
density functional B3LYP 0.153 0.170 0.449 0.457 0.343 0.350
Moller Plesset perturbation MP2FC -0.121 -0.062 0.194 0.226 -0.029 0.027
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.