National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

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) TZVP 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 -0.425 -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
SVWN   0.767     0.556 0.556 0.913 0.828 0.828 0.539 0.765 0.749 0.771   0.931 0.930  
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 0.353 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 0.095 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 0.326 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             0.715  
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
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 0.036 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) TZVP 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) TZVP 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)
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.