National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.D.6.a. (XVII.D.)

Calculated Electron Affininty for Al2 (Aluminum diatomic)

Experimental Electron Affinity is 1.46 ± 0.06 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 AM1  
PM3  
PM6  
composite G2 1.557
G3 1.620
G4 1.140
CBS-Q 1.569

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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -9.513 1.140 1.078 1.190 1.131 1.131 1.242 0.780 0.777 3.835 0.717 1.039 1.070 4.046 1.195  
ROHF         -0.199                      
density functional LSDA -6.472 4.576 1.833 1.946 1.872 1.872 1.998 1.922 1.922     1.834 1.875 2.001    
SVWN   2.404         2.521       1.952          
BLYP   1.151 1.074 1.186 1.119 1.119 1.289 1.188 1.130 1.117   1.080 1.131      
B1B95 -7.250 3.657 1.270 1.381 1.329 1.304 1.407 1.328 1.328 1.271   1.252 1.290 1.428    
B3LYP -7.327 1.383 1.309 1.415 1.349 1.349 1.489 1.401 1.283 1.337 1.220 1.306 1.347 1.500 1.486  
B3LYPultrafine         1.349                   0.882  
B3PW91   1.592 1.500 1.602 1.524 1.524 1.603 1.541 1.483 1.489   1.478 1.497      
mPW1PW91 -7.700 1.624 1.502 1.446 1.553 1.553 1.632 1.570 1.479 1.488   1.503 1.520      
M06-2X     1.338   1.338                      
PBEPBE   1.478 1.381 1.498 1.416 1.416 1.525 1.449 1.481 1.389   1.367 1.399      
PBE1PBE         1.439                      
HSEh1PBE   1.923     1.924   1.997           1.938      
TPSSh         1.480   1.549     1.443     1.444      
wB97X-D     1.498   1.489       1.495       1.462   1.551  
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2   3.713 1.116 1.059 1.187 1.187 1.335 1.227 1.196 4.169 1.140 1.260 1.414 1.433 1.570  
MP2=FULL   0.985 1.103 1.056 1.174 1.174 1.321 1.213 1.193     1.254 1.396      
MP3         1.130                      
MP3=FULL         1.180   1.325                  
MP4         1.180                      
B2PLYP         1.519               1.294      
Configuration interaction CID         4.090     4.116                
CISD         4.023                      
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   0.919     1.186 1.186 4.120 1.226       1.265 1.407      
QCISD(T)         1.168                      
Coupled Cluster CCD         1.201     1.241       1.283        
CCSD         1.193                      
CCSD(T)         1.173             1.184 1.371 1.420 1.508 0.632
CCSD(T)=FULL         1.104                      
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-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

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 0.699 0.676 0.769 0.766 0.664 0.524
density functional B3LYP 1.209 1.194 1.254 1.247 1.186 1.063
Moller Plesset perturbation MP2 0.896 1.095 1.020 1.227 0.838 0.741
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.