National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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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 PM6  
composite G1 0.782
G2MP2 0.840
G2 0.751
G3 0.742
G3B3 0.755
G3MP2 0.942
G4 0.655

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   0.749 0.771 0.876 0.931 0.930 0.931
SVWN                     0.765            
BLYP -1.917 0.245 0.245 0.015 0.038 0.038 0.453 0.295 0.295 0.023   0.230 0.230        
B1B95 -1.947 0.157 0.157 -0.061 0.000 0.000 0.373 0.257 0.257 -0.050   0.162 0.200 0.304 0.375 0.382 0.383
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         0.159                     0.555  
B3PW91 -1.852 0.367 0.367 0.128 0.153 0.153 0.484 0.426 0.426 0.128   0.343 0.372        
mPW1PW91 -1.879 0.365 0.354 0.106 0.141 0.141 0.482 0.422 0.411 0.104   0.323 0.354        
M06-2X     0.095                            
PBEPBE -1.876 0.342 0.342 0.115 0.136 0.136 0.500 0.403 0.403 0.115   0.326 0.342        
PBE1PBE         0.120                        
TPSSh         0.223   0.552     0.197     0.447        
wB97X-D     0.339   0.107       0.415       0.353     0.513  
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   0.037 0.153 0.286 0.301 0.350 0.368
HF MP3         0.026   0.021                    
MP3=FULL         0.027   0.411                    
HF MP4   0.342     0.140       0.446       0.398     0.537  
Configuration interaction HF CID   0.422 0.422 0.187 0.227     0.521                  
HF CISD   0.434 0.425 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 0.425 0.196 0.230 0.230 0.559 0.528 0.528 0.204              
HF QCISD(T)         0.226                        
Coupled Cluster HF CCD   0.431 0.431 0.194 0.227 0.227 0.544 0.521 0.521 0.200              
HF CCSD         0.230                        
HF CCSD(T)         0.226             0.410 0.475 0.563 0.588 0.610 0.612
CCSD(T)=FULL         0.226             0.410 0.479 0.563 0.588 0.609 0.611
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.