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

Calculated Electron Affininty for LiCl (lithium chloride)

Experimental Electron Affinity is 0.593 ± 0.01 eV
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.
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 G4 0.677
CBS-Q 0.616

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 -1.538 0.516 0.457 0.464 0.344 0.344 0.565 0.496 0.496 0.283 0.074 0.435 0.418 0.479 0.560 0.531 0.517 0.416
density functional LSDA -0.976 4.069 0.936 0.940 0.831 0.831 1.076 0.983 0.983 0.773   0.916 0.901   1.056      
SVWN   0.986     0.831   1.076                      
BLYP -1.462 0.502 0.456 0.449 0.355 0.355 0.657 0.515 0.515 0.305                
B1B95       0.490 0.384 0.384   0.518 0.518 0.300   0.464 0.421          
B3LYP -1.281 0.650 0.599 0.602 0.496 0.496 0.757 0.643 0.643 0.441 0.354 0.580 0.564 0.634   0.702 0.701 0.562
B3LYPultrafine         0.496                          
B3PW91 -1.223 0.692 0.640 0.655 0.537 0.537 0.751 0.661 0.661 0.477                
mPW1PW91 -1.232 0.716 0.637 0.651 0.559 0.559 0.775 0.679 0.655 0.471     0.576          
M06-2X         0.328                          
PBEPBE -1.311 0.657 0.609 0.612 0.507 0.507 0.763 0.640 0.640 0.449   0.585 0.561          
PBE1PBE         0.524                          
HSEh1PBE         0.515                          
TPSSh             0.676                      
Moller Plesset perturbation MP2 -1.664 0.484 0.435 0.439 0.326 0.326 0.570 0.485 0.485 0.311 0.088 0.434 0.451 0.524 0.612 0.582    
MP2=FULL   0.485     0.324 0.324 0.567 0.484 0.484       0.443 0.518       0.442
MP3         0.334                          
MP3=FULL         0.333   0.573                      
MP4         0.332                          
B2PLYP         0.367               0.455          
Configuration interaction CID         0.336     0.491                    
CISD         0.336                          
Quadratic configuration interaction QCISD   0.496     0.338 0.338 0.580 0.496 0.496     0.445 0.460          
QCISD(T)         0.337                          
Coupled Cluster CCD         0.338     0.495       0.444            
CCSD         0.339                          
CCSD(T)                       0.444 0.463   0.626 0.597    

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 0.628 0.501 0.650 0.529 0.515 0.537
density functional B3LYP 0.722 0.611 0.748 0.640 0.665 0.669
Moller Plesset perturbation MP2 0.605 0.508 0.640 0.533 0.477 0.503
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.