National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
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       0.437    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP
Moller Plesset perturbation HF 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  
HF MP3             0.310        
MP3=FULL         0.310   0.373        
HF MP4   0.368     0.382       0.379    
Configuration interaction HF CID   0.419 0.430 0.404 0.345     0.093      
HF 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
Quadratic configuration interaction HF QCISD   0.421 0.435 0.407 0.410 0.410 0.473 0.388 0.388 0.424  
HF QCISD(T)         0.416            
Coupled Cluster HF CCD   0.419 0.430 0.405 0.404 0.404 0.450 0.375 0.375 0.412  
HF CCSD         0.409            
HF 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

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.