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 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 AM1  
PM3  
PM6  
composite G2 0.604
G3 0.679
G3B3 0.683
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 -0.809 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 1.024    
SVWN   0.986     0.831   1.076       0.734              
BLYP -1.462 0.502 0.456 0.449 0.355 0.355 0.657 0.515 0.515 0.305   0.442 0.436          
B1B95 -1.395 0.461 0.461 0.490 0.384 0.384   0.518 0.518 0.300   0.464 0.421   0.501      
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 0.742 0.702 0.701 0.562
B3LYPultrafine         0.496                     0.702    
B3PW91 -1.223 0.692 0.640 0.655 0.537 0.537 0.751 0.661 0.661 0.477   0.611 0.583          
mPW1PW91 -1.232 0.716 0.637 0.651 0.559 0.559 0.775 0.679 0.655 0.471   0.609 0.576          
M06-2X     58.350   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   0.672     0.515   0.743           0.564          
TPSSh         0.465   0.676     0.402     0.501          
wB97X-D     0.500   0.402   0.644   0.563   0.161 0.644 0.485     0.605    
B97D3   0.406     0.248       0.412             0.493    
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
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 -1.665 0.485 0.436 0.440 0.324 0.324 0.567 0.484 0.484 0.298   0.434 0.443 0.518       0.442
MP3         0.334                          
MP3=FULL         0.333   0.573                      
MP4   0.489     0.332       0.492                  
B2PLYP         0.367               0.455          
Configuration interaction CID   0.502 0.447 0.458 0.336     0.491                    
CISD   0.498 0.446 0.454 0.336     0.491                    
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
Quadratic configuration interaction QCISD   0.496 0.447 0.452 0.338 0.338 0.580 0.496 0.496 0.322   0.445 0.460          
QCISD(T)         0.337             0.444 0.463   0.626 0.598    
Coupled Cluster CCD   0.502 0.448 0.458 0.338 0.338 0.577 0.495 0.495 0.319   0.444 0.458   0.616 0.584    
CCSD         0.339                          
CCSD(T)                       0.444 0.463 0.539 0.626 0.597    
CCSD(T)=FULL         0.336                 0.534        
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

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.