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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 AM1  
PM3  
PM6  
composite G1 0.782
G2MP2 0.840
G2 0.751
G3 0.742
G3B3 0.755
G3MP2 0.942
G4 0.655
CBS-Q 0.662

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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 -0.680 -0.662 -0.156 -0.283 -0.283 -0.703   -0.377 -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   0.765   0.749 0.771 0.876 0.931 0.930 0.931
BLYP -1.917 0.245 0.245 0.015 0.038 0.038 0.453 0.295 0.295 0.023   0.224   0.230 0.230   0.457 0.453  
B1B95 -1.937 0.163 0.163 -0.058 0.003 0.003 0.375 0.262 0.262 -0.048   0.195   0.166 0.205 0.309 0.378 0.385 0.387
B3LYP -1.781 0.369 0.369 0.135 0.159 0.159 0.548 0.424 0.424 0.140   0.355 0.355 0.353 0.361 0.480 0.560 0.555 0.557
B3LYPultrafine   0.369     0.159 0.159 0.548 0.424       0.355   0.353 0.361   0.560 0.555  
B3PW91 -1.852 0.367 0.367 0.128 0.153 0.153 0.484 0.426 0.426 0.128   0.363   0.343 0.372   0.506 0.509  
mPW1PW91 -1.879 0.365 0.354 0.106 0.141 0.141 0.482 0.422 0.411 0.104   0.344   0.323 0.354   0.493 0.498  
M06-2X -1.783 0.325 0.325 0.054 0.095 0.095 0.497 0.383 0.383 0.050   0.309   0.285 0.327   0.513 0.524  
PBEPBE -1.876 0.342 0.342 0.115 0.136 0.136 0.500 0.403 0.403 0.115   0.334 0.334 0.326 0.342   0.512 0.511  
PBEPBEultrafine   0.342     0.136 0.136 0.500 0.403       0.334   0.326 0.342   0.512 0.511  
PBE1PBE -1.890 0.336 0.336 0.097 0.120 0.120 0.471 0.403 0.403 0.096   0.335   0.315 0.343   0.491 0.494  
HSEh1PBE -1.895 0.323 0.323 0.086 0.112 0.112 0.468 0.393 0.393 0.087   0.324   0.305 0.333   0.487 0.489  
TPSSh         0.223   0.552     0.197         0.447        
wB97X-D     0.339   0.107   0.481   0.415     0.338   0.310 0.353     0.513  
B97D3   0.517     0.271   0.705   0.563   0.725 0.465     0.484     0.715  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation HF MP2 -2.301 0.010 0.010 -0.264 -0.190 -0.190 0.248 0.154 0.154 -0.164   -0.156 0.075 0.036 0.149 0.281 0.299 0.348 0.364
MP2=FULL -2.295 0.012 0.012 -0.261 -0.188 -0.188 0.249 0.158 0.158 -0.163   -0.155   0.037 0.153 0.286 0.301 0.350 0.368
HF MP3         0.027   0.021         -0.079   0.226 0.314        
MP3=FULL         0.027   0.411                        
HF MP4   0.347     0.145       0.454     -0.048   0.327 0.398   0.545 0.561  
MP4=FULL   0.347     0.145       0.453         0.327 0.403   0.545 0.561  
B2PLYP         0.025                            
Configuration interaction HF CID   0.422 0.422 0.187 0.227     0.522                      
HF CISD   0.434 0.426 0.189 0.230     0.520                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction HF QCISD   0.434 0.426 0.197 0.230 0.230 0.561 0.529 0.529 0.205   -0.024   0.414 0.472   0.594 0.615  
HF QCISD(T)         0.230     0.535       -0.023   0.421 0.488   0.613 0.635  
Coupled Cluster HF CCD   0.431 0.431 0.195 0.227 0.227 0.545 0.522 0.522 0.200   -0.046   0.409 0.474   0.578 0.597  
HF CCSD         0.230         0.205   -0.024   0.414 0.480 0.569 0.594 0.615 0.617
CCSD=FULL         0.229         0.202   -0.026   0.414 0.475 0.561 0.593 0.610 0.610
HF CCSD(T)         0.230 0.230 0.579 0.535 0.535 0.210   -0.023   0.416 0.483 0.575 0.609 0.631 0.633
CCSD(T)=FULL         0.230             -0.024   0.416 0.487 0.575 0.609 0.630 0.633
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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 MP2                 -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.