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

Calculated Electron Affininty for K (Potassium atom)

Experimental Electron Affinity is 0.501463 ± 0.000087 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
G3MP2 0.713
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  
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  
PBEPBE -3.910 0.491 0.493 0.477 0.464 0.464 0.519 0.451 0.451 0.465  
Moller Plesset perturbation MP2FC -4.975 0.112 0.161 0.102 0.160 0.160 0.245 0.167 0.167 0.210 0.090
MP2FU -4.946 0.116 0.179 0.102 0.160 0.160 0.245 0.167 0.167 0.210  
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      
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            
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 MP2FC -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.