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Calculated Electron Affininty for K (Potassium atom)

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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 PM3  
PM6  
composite G2 0.624
G3B3 0.626
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) 6-311+G(3df,2p) 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  
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 -4.210   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     0.581                    
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     0.484      
wB97X-D     0.470   0.458   0.518   0.445     0.469 0.510
B97D3   0.843     0.847   0.928   0.821   0.918    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) 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) 6-311+G(3df,2p) 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                
CCSD(T)=FULL         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) 6-311+G(3df,2p) 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 cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -0.471   -0.471   -0.608 -0.197     -0.184
density functional B3LYP 0.157   0.157   0.295 0.449     0.457
PBEPBE                 0.469
Moller Plesset perturbation MP2 -0.160   -0.160   -0.279 0.118     0.153
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.