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Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Li2 (Lithium diatomic)

Experimental Electron Affinity is 0.437 ± 0.009 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
composite G2 0.430
G3 0.495
G3B3 0.506
G4 0.604
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 0.504 0.503 0.502 0.472 0.504
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 0.842   0.814  
BLYP -1.340 0.262 0.262 0.120 0.126 0.126 0.344 0.275 0.275 0.126     0.281 0.289            
B1B95 -1.385 0.265 0.265 0.132 0.161 0.161 0.347 0.294 0.294 0.145     0.294 0.314   0.358 0.354   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 0.457 0.446 0.444 0.405  
B3LYPultrafine         0.250                       0.446      
B3PW91 -1.143 0.517 0.517 0.385 0.395 0.395 0.534 0.520 0.520 0.391     0.521 0.528            
mPW1PW91 -1.155 0.509 0.509 0.378 0.388 0.388 0.533 0.516 0.516 0.385     0.515 0.524         0.524  
M06-2X     0.172   0.073           0.317                  
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  
PBE1PBE         0.372                              
HSEh1PBE   0.490     0.363                 0.506            
TPSSh         0.409   0.536     0.418       0.539            
wB97X-D     0.303   0.207   0.359   0.320     0.223 0.359 0.333     0.363      
B97D3   0.534     0.429   0.603   0.557   0.602 0.445   0.549     0.606      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -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  
MP2=FULL -1.534 0.236 0.236 0.092 0.061 0.061 0.238 0.223 0.223 -0.001     0.212 0.196 0.178     0.189 0.196  
MP3         0.013                              
MP3=FULL         0.011   0.191                          
MP4   0.197     0.015       0.180         0.175            
B2PLYP=FULLultrafine         0.102               0.257 0.266     0.307      
Configuration interaction CID   0.219 0.219 0.084 0.034     0.190                        
CISD       0.249                                
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.391 0.391 0.259 0.224 0.224 0.393 0.383 0.383 0.198     0.361 0.377         0.377  
QCISD(T)         0.234               0.375 0.396   0.427 0.426      
Coupled Cluster CCD   0.219 0.219 0.084 0.034 0.034 0.202 0.190 0.190 -0.001     0.165 0.176   0.210 0.201      
CCSD         0.216                              
CCSD(T)         0.228               0.368 0.388 0.404 0.420 0.418 0.415 0.388  
CCSD(T)=FULL         0.222                   0.371     0.386    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 0.517 0.558 0.478 0.503 0.441 0.449     0.318
density functional B3LYP 0.399 0.410 0.430 0.434 0.401 0.401     0.301
PBEPBE                 0.416
Moller Plesset perturbation MP2 0.308 0.279 0.311 0.265 0.265 0.274     0.126
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.