National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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 PM3  
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 -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 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     0.509                      
PBEPBE -3.910 0.491 0.493 0.477 0.464 0.464 0.519 0.451 0.451 0.465     0.466  
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   0.919      
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 Def2TZVPP 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 0.153  
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 Def2TZVPP 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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.