National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for MgCl (magnesium monochloride)

Experimental Electron Affinity is 1.589 ± 0.011 eV
Please note! These calculated electron affinity energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
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 G4 1.680
CBS-Q 1.629

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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
hartree fock HF -6.662 0.725 0.486 0.806 0.540 0.540 0.712 0.645 0.645 0.493   0.603 0.543 0.530 0.557 0.598   0.642 0.636 0.553
density functional LSDA -4.937 5.981 1.885 2.127 1.929 1.929 2.113 2.067 2.067 1.913       1.914 1.978   2.114      
BLYP -5.449 1.462 1.305 1.526 1.349 1.349 1.581 1.499 1.499 1.342                    
B1B95 -5.300   1.286 1.533 1.306 1.315   1.422 1.422 1.284       1.309 1.327          
B3LYP -5.315 1.625 1.447 1.688 1.487 1.488 1.684 1.620 1.620 1.469   1.538 1.508 1.467   1.574   1.626 1.620 1.529
B3LYPultrafine         1.487                              
B3PW91 -5.403 1.571 1.384 1.630 1.419 1.419 1.568 1.529 1.529 1.381                    
mPW1PW91 -5.475 1.583 1.360 1.604 1.420 1.420 1.573 1.524 1.494 1.347         1.403          
M06-2X     1.357   1.423                              
PBEPBE -5.477 1.556 1.388 1.609 1.421 1.421 1.614 1.546 1.546 1.394     1.441 1.408 1.458          
PBE1PBE         1.404                              
HSEh1PBE   1.564     1.403   1.564               1.424          
TPSSh         1.403   1.554     1.362         1.420          
wB97X-D     1.354   1.457   1.618   1.580     1.495   1.618 1.479     1.549    
B97D3   1.762     1.649   1.856   1.792   1.794       1.708     1.803    
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 -6.287 1.049 0.951 1.149 1.015 1.015 1.228 1.149 1.149 1.130   0.898 1.161 1.021 1.193 1.286 1.326 1.334 1.355  
MP2=FULL   1.056     1.028 1.028 1.239 1.167 1.167             1.297       1.199
MP3         1.179                              
MP3=FULL         1.188   1.393                          
MP4         1.238                              
B2PLYP         1.301                   1.389          
Configuration interaction CID         1.063     1.180                        
CISD         1.062                              
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   1.281     1.263 1.263 1.465 1.392 1.392         1.259 1.402          
QCISD(T)         1.269                              
Coupled Cluster CCD         1.264     1.391           1.258            
CCSD         1.264                              
CCSD(T)                           1.266 1.422   1.578 1.554    
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 cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

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         0.934 0.586 0.963 0.667 0.590 -1.043
density functional B3LYP         1.714 1.444 1.730 1.495 1.397 0.079
Moller Plesset perturbation MP2         1.251 1.101 1.325 1.189 0.877 -0.762
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.