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Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Mg (Magnesium atom)


Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G1 -0.270
G2MP2 -0.329
G2 -0.300
G3 -0.281
G3B3 -0.279
G3MP2 -0.270
G4 -0.220
CBS-Q -0.324

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF -15.701 -1.166 -1.129 -1.097 -1.055 -1.055 -0.537 -0.892 -0.892 -0.997 -4.203 -1.027 -0.820 -0.658 -0.408 -0.410 -0.357
density functional LSDA -14.134 0.332 -0.328 -0.301 -0.285 -0.285 0.196 -0.130 -0.130 -0.266   -0.263 -0.073   0.279 0.273  
SVWN                     -2.955            
BLYP -14.784 -0.967 -0.952 -0.920 -0.903 -0.903 -0.324 -0.736 -0.736 -0.875   -0.880 -0.669        
B1B95 -14.760 -0.351 -0.901 -0.860 -0.839 -0.848 -0.343 -0.703 -0.703 -0.832   -0.821 -0.639   -0.217 -0.217  
B3LYP -14.660 -0.815 -0.801 -0.771 -0.754 -0.753 -0.232 -0.598 -0.598 -0.726 -3.487 -0.730 -0.536 -0.373 -0.120 -0.124 -0.076
B3LYPultrafine         -0.753                     -0.124  
B3PW91 -14.556 -0.627 -0.623 -0.603 -0.583 -0.583 -0.159 -0.447 -0.447 -0.566   -0.559 -0.396        
mPW1PW91 -14.594 -0.623 -0.632 -0.610 -0.576 -0.576 -0.160 -0.441 -0.454 -0.572   -0.565 -0.403   -0.086 -0.089  
M06-2X     -0.989                            
PBEPBE -14.633 -0.681 -0.671 -0.646 -0.624 -0.624 -0.158 -0.482 -0.482 -0.607   -0.601 -0.426   -0.058 -0.060  
PBE1PBE         -0.604                        
TPSSh         -0.560   -0.198     -0.547     -0.393        
wB97X-D     -0.719   -0.706   -0.337   -0.606   -3.631 -0.337 -0.543     -0.257  
B97D3   -0.799     -0.741   -0.318   -0.629             -0.179  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 -15.906 -1.256 -1.071 -1.183 -1.000 -1.000 -0.486 -0.833 -0.833 -0.858 -4.198 -0.980 -0.708 -0.529 -0.312 -0.296 -0.265
MP2=FULL -15.972 -1.257 -1.075 -1.183 -1.005 -1.005 -0.489 -0.842 -0.842 -0.866   -0.982 -0.722 -0.545 -0.313 -0.300 -0.270
MP3         -0.974   -0.976                    
MP3=FULL         -0.980   -0.475                    
MP4   -1.326     -0.958       -0.792       -0.645     -0.248  
B2PLYP                         -0.668        
Configuration interaction CID   -1.333 -1.045 -1.259 -0.979     -0.815                  
CISD   -1.332 -1.033 -1.257 -0.967     -0.804                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   -1.332 -1.033 -1.257 -0.966 -0.966 -0.473 -0.803 -0.803 -0.782   -0.953 -0.667   -0.278 -0.266  
QCISD(T)         -0.951             -0.940 -0.640        
Coupled Cluster CCD   -1.333 -1.045 -1.259 -0.979 -0.979 -0.484 -0.815 -0.815 -0.801   -0.966 -0.680   -0.296 -0.287  
CCSD         -0.968             -0.955 -0.666        
CCSD(T)         -0.953             -0.943 -0.643 -0.463 -0.261 -0.178 -0.108
CCSD(T)=FULL         -0.957             -0.943 -0.653 -0.478 -0.260 -0.181 -0.113
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 -0.871 -0.847 -0.788 -0.763 -1.178 0.164
density functional B3LYP -0.515 -0.507 -0.467 -0.458 -0.773 -0.771
Moller Plesset perturbation MP2 -0.930 -0.798 -0.845 -0.714 -1.282 -1.183
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.