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

Calculated Electron Affininty for Li2 (Lithium diatomic)

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 PM6  
composite CBS-Q 0.566
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 cc-pV(T+d)Z
hartree fock HF -1.316 0.415 0.415 0.276 0.301 0.301 0.463 0.459 0.459 0.305 0.094 0.464 0.472 0.493   0.503 0.502 0.472
density functional LSDA -0.905 0.798 0.798 0.650 0.660 0.660 0.830 0.807 0.807     0.807 0.814   0.852     0.814
BLYP -1.340 0.262 0.262 0.120 0.126 0.126 0.344 0.275 0.275 0.126                
B1B95 -1.369 0.275 0.275 0.138 0.161 0.167 0.353 0.301 0.301 0.150   0.302 0.314   0.358     0.314
B3LYP -1.217 0.382 0.382 0.242 0.250 0.250 0.439 0.394 0.394 0.248 0.273 0.398 0.405 0.425   0.446 0.445 0.405
B3LYPultrafine         0.250                          
B3PW91 -1.143 0.517 0.517 0.385 0.395 0.395 0.534 0.520 0.520 0.391                
mPW1PW91 -1.155 0.525 0.509 0.378 0.404 0.404 0.549 0.532 0.516 0.385     0.524         0.524
PBEPBE -1.189 0.492 0.492 0.357 0.365 0.365 0.534 0.498 0.498 0.363   0.501 0.507         0.507
Moller Plesset perturbation MP2FC -1.530 0.238 0.238 0.094 0.064 0.064 0.241 0.226 0.226 0.033 0.002 0.217 0.208 0.213 0.261 0.235 0.222 0.208
MP2FU   0.236     0.061 0.061 0.238 0.223 0.223       0.196 0.178       0.196
MP3         0.013                          
MP4         0.015               0.175          
Configuration interaction CID         0.034     0.190                    
Quadratic configuration interaction QCISD   0.391     0.224 0.224 0.393 0.383 0.383     0.361 0.377         0.377
QCISD(T)         0.234                          
Coupled Cluster CCD         0.034     0.190       0.165            
CCSD         0.216                          
CCSD(T)         0.228             0.368 0.388   0.420 0.418   0.388
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 0.517 0.558 0.478 0.503 0.441 0.449
density functional B3LYP 0.399 0.410 0.430 0.434 0.401 0.401
Moller Plesset perturbation MP2FC 0.308 0.279 0.311 0.265 0.265 0.274
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.