National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Ca (Calcium atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -0.104
G2MP2 -0.173
G2 -0.111
G3B3 -0.058
G4 0.017

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 cc-pVTZ aug-cc-pVTZ
hartree fock HF -5.598 -0.473 -0.422 -0.516 -0.504 -0.504 -0.241 -0.377 -0.377 -0.465 -1.837      
density functional LSDA -4.170 0.718 0.236 0.208 0.221 0.221 0.414 0.313 0.313 0.212        
SVWN                     -0.968      
BLYP -4.879 -0.377 -0.363 -0.400 -0.387 -0.387 -0.082 -0.270 -0.270 -0.394        
B1B95     -0.284 -0.324 -0.329 -0.316 -0.084 -0.210 -0.210 -0.317        
B3LYP -4.753   -0.221 -0.258 -0.246 -0.246 0.006 -0.140 -0.140 -0.250 -1.449      
B3PW91 -4.603 -0.073 -0.052 -0.095 -0.087 -0.087 0.077 -0.001 -0.001 -0.084        
mPW1PW91 -4.631 -0.073 -0.050 -0.097 -0.089 -0.089 0.069 -0.003 -0.003 -0.084        
M06-2X     -0.389                      
PBEPBE -4.637 -0.101 -0.081 -0.124 -0.114 -0.114 0.080 -0.022 -0.022 -0.112        
PBE1PBE         -0.097                  
TPSSh         -0.083   0.044     -0.072     -0.004  
wB97X-D     -0.187   -0.215   -0.079   -0.154   -1.365 -0.079 -0.163  
B97D3   -0.258     -0.226   -0.054   -0.188          
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 cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -5.754 -0.537 -0.372 -0.582 -0.571 -0.571 -0.253 -0.486 -0.486 -0.475 -1.990      
MP2=FULL -5.773 -0.536 -0.378 -0.582 -0.571 -0.571 -0.253 -0.488 -0.488 -0.475        
MP3             -0.585              
MP3=FULL         -0.585   -0.254              
MP4   -0.589     -0.583       -0.481          
B2PLYP                         -0.288  
Configuration interaction CID   -0.594     -0.580                  
CISD   -0.590     -0.574                  
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 cc-pVTZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.589   -0.635 -0.572 -0.572 -0.249 -0.461 -0.461 -0.380        
QCISD(T)         -0.570                  
Coupled Cluster CCD   -0.594   -0.638 -0.579 -0.579 -0.256 -0.474 -0.474 -0.404        
CCSD         -0.572                  
CCSD(T)         -0.570                  
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 cc-pVTZ aug-cc-pVTZ

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         -0.607 -0.465
density functional B3LYP         -0.221 -0.291
Moller Plesset perturbation MP2         -0.686 -0.511
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.