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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 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) 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 0.504 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 0.842   0.814
SVWN   0.798     0.660   0.830       0.714              
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     0.073   0.073                          
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       0.557             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) 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 -1.530 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          
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) 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   0.391 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) 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 0.517 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 MP2 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.