National Institute of Standards and Technology
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 K (Potassium atom)

Experimental Electron Affinity is 0.50147 ± 0.0001 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 0.642
G2MP2 0.658
G2 0.624
G3B3 0.626
G3MP2 0.713
G4 0.485

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
hartree fock HF -5.332 -0.202 -0.177 -0.217 -0.211 -0.211 -0.082 -0.212 -0.212 -0.183 -0.184  
ROHF   -0.200 -0.175 -0.215 -0.209 -0.209 -0.081 -0.210 -0.210      
density functional LSDA -3.215 0.909 0.899 0.897 0.877 0.877 0.916 0.863 0.863 0.885    
SVWN                     0.877  
BLYP -3.952 0.382 0.390 0.365 0.350 0.350 0.440 0.331 0.331 0.363    
B1B95     0.314 0.306 0.277 0.300 0.365 0.287 0.287 0.301    
B3LYP -3.903 0.482 0.489 0.468 0.452 0.452 0.525 0.437 0.437 0.465 0.456  
B3LYPultrafine         0.452              
B3PW91 -3.971 0.448 0.449 0.436 0.427 0.427 0.467 0.417 0.417 0.427    
mPW1PW91 -4.040 0.450 0.450 0.428 0.420 0.420 0.465 0.411 0.411 0.420    
M06-2X     0.492                  
PBEPBE -3.910 0.491 0.493 0.477 0.464 0.464 0.519 0.451 0.451 0.465    
PBE1PBE         0.435              
TPSSh         0.487   0.529     0.483    
wB97X-D     0.472   0.451   0.510   0.437   0.459 0.510
B97D3   0.842     0.847   0.929   0.821      
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
Moller Plesset perturbation MP2 -4.975 0.112 0.161 0.102 0.160 0.160 0.245 0.167 0.167 0.210 0.090  
MP2=FULL -4.946 0.116 0.179 0.102 0.160 0.160 0.245 0.167 0.167 0.210    
MP3             0.310          
MP3=FULL         0.310   0.373          
MP4   0.368     0.382       0.379      
Configuration interaction CID   0.419 0.430 0.404 0.345     0.093        
CISD   0.421 0.435 0.405 0.351     0.099        
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
Quadratic configuration interaction QCISD   0.421 0.435 0.407 0.410 0.410 0.473 0.388 0.388 0.424    
QCISD(T)         0.416              
Coupled Cluster CCD   0.419 0.430 0.405 0.404 0.404 0.450 0.375 0.375 0.412    
CCSD         0.409              
CCSD(T)         0.416              
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

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 -0.471   -0.471   -0.608 -0.197
density functional B3LYP 0.157   0.157   0.295 0.449
Moller Plesset perturbation MP2 -0.160   -0.160   -0.279 0.118
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.