National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 Al (Aluminum atom)

Experimental Electron Affinity is 0.433816 ± 0.000044 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 PM6  
composite G1 0.327
G2MP2 0.298
G2 0.356
G3 0.388
G3B3 0.391
G3MP2 0.033
G4 0.161
CBS-Q 0.341

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 -11.026 -0.375 -0.390 -0.276 -0.295 -0.295 -0.044 -0.141 -0.141 -0.292 -0.316 -0.356 -0.280 -0.102 0.021 0.017 0.015
ROHF   -0.382 -0.381 -0.285 -0.285 -0.285 -0.027 -0.129 -0.129     -0.348 -0.274 -0.086 0.044 0.042 0.041
density functional LSDA -9.716 0.496 0.496 0.607 0.602 0.602 0.931 0.816 0.816 0.620   0.552 0.648   1.020 1.021  
SVWN                     0.603            
BLYP -10.440 -0.225 -0.233 -0.127 -0.877 -0.137 0.241 0.094 0.094 -0.118   -0.192 -0.094        
B1B95 -10.314 -0.108 -0.108 -0.009 -0.012 -0.012 0.279 0.167 0.167 -0.004   -0.064 0.006   0.381 0.380  
B3LYP -10.255 -0.048 -0.055 0.043 0.034 0.034 0.358 0.235 0.235 0.050 0.027 -0.018 0.070 0.276 0.461 0.461 0.464
B3LYPultrafine         0.034                     -0.002  
B3PW91 -10.098 0.167 0.155 0.233 0.225 0.225 0.474 0.385 0.385 0.232   0.178 0.251        
mPW1PW91 -10.117 0.161 0.149 0.228 0.220 0.220 0.460 0.373 0.373 0.225   0.173 0.243   0.543 0.541  
M06-2X     -0.733                            
PBEPBE -10.202 0.109 0.098 0.187 0.180 0.180 0.472 0.362 0.362 0.191   0.128 0.209   0.583 0.584  
PBE1PBE         0.206                        
TPSSh         -0.663   -0.226     -0.655     -0.620        
wB97X-D     -0.756   -0.647   -0.198   -0.375   -0.646 -0.588 -0.592     -0.057  
B97D3   -0.794     -0.675   -0.099   -0.319             0.110  
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 -11.227 -0.439 -0.319 -0.326 -1.275 -0.217 0.063 -0.965 -0.047 -0.013 -0.219 -0.149 0.039 0.244 0.314 0.364 0.379
MP2=FULL -11.271 -0.439 -0.323 -0.326 -0.221 -0.221 0.060 -0.052 -0.052 -0.017   -0.149 0.035 0.235 0.314 -0.239 0.373
ROMP2 -11.412 0.070 -1.242 -0.746 -1.137 -1.137 -0.889 -1.004 -1.004 -1.335   -1.268 -1.362   -0.896    
MP3         -0.219   -1.242                    
MP3=FULL         -1.229   -0.692                    
MP4   -0.506     -0.225       -0.045       0.112     0.439  
B2PLYP                         -0.787        
Configuration interaction CID   -0.523 -0.354 -0.402 -0.251     -0.073                  
CISD   -0.522 -0.350 -0.401 -0.247     -0.069                  
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   -0.520 -0.344 -0.399 -0.241 -0.241 0.051 -0.062 -0.062 -0.002   -0.136 0.061   0.333 0.374  
QCISD(T)         -0.235             -0.127 0.098        
Coupled Cluster CCD   -0.521 -0.349 -0.400 -0.245 -0.245 0.046 -0.066 -0.066 -0.005   -0.139 0.059   0.334 0.374  
CCSD         -0.242             -0.137 0.061        
CCSD(T)         -0.235             -0.127 0.098 0.302 0.364 0.425  
CCSD(T)=FULL         -0.239             -0.128 0.093 0.292 0.364 0.420  
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 -0.273 -0.300 -0.179 -0.204 -0.417 -0.625
density functional B3LYP 0.097 0.087 0.147 0.137 -0.032 -0.287
Moller Plesset perturbation MP2 -0.332 -0.172 -0.222 -0.064 -0.505 -0.712
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.