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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 AlH (aluminum monohydride)

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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 0.203
CBS-Q 0.095

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 cc-pV(T+d)Z
hartree fock HF -10.184   -0.581 -0.445 -0.498 -0.502 -0.283 -0.356 -0.359 -0.460 -0.479 -0.498 -0.406 -0.265 -0.154 -0.151 -0.148  
density functional LSDA -8.468 1.775 0.367 0.483 0.438 0.439 0.705 0.622 0.625 0.457   0.423 0.515   0.805      
SVWN   0.411     0.438   0.705       0.474              
BLYP   -0.276 -0.319 -0.193 -0.238 -0.240 0.075 -0.038 -0.038 -0.219   -0.260 -0.166          
B1B95 -8.939 0.984 -0.248 -0.127 -0.175 -0.179 0.063 -0.024 -0.024 -0.169   -0.198 -0.127   0.178      
B3LYP -8.857 -0.107 -0.154 -0.028 -0.080 -0.082 0.188 0.095 0.096 -0.062 -0.054 -0.098 -0.012 0.143 0.304 0.300 0.310  
B3LYPultrafine         -0.080                     0.301    
B3PW91   0.058 0.011 0.111 0.065 0.065 0.268 0.205 0.205 0.080   0.053 0.126          
mPW1PW91 -9.101 0.068 0.004 0.107 0.077 0.076 0.275 0.213 0.196 0.075   0.064 0.136          
M06-2X     -0.220   -0.220                          
PBEPBE   0.003 -0.038 0.068 0.029 0.029 0.275 0.189 0.190 0.045   0.011 0.092          
PBE1PBE         0.048                          
HSEh1PBE   0.025     0.038   0.251           0.100          
TPSSh         0.058   0.238     0.071     0.107          
wB97X-D     -0.122   -0.075   0.124   0.051   -0.046 0.124 -0.005     0.219    
B97D3   -0.134     -0.121       0.020             0.214    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2   -0.585 -0.541 -0.482 -0.448 -0.453 -0.201 -0.281 -0.283 -0.271 -0.414 -0.364 -0.185 -0.010 0.066 0.111 0.127  
MP2=FULL   -0.585     -0.453 -0.458 -0.206 -0.286 -0.288     -0.365   -0.039        
MP3         -0.454                          
MP3=FULL         -0.459   -0.209                      
MP4   -0.638     -0.457               -0.109          
B2PLYP         -0.278               -0.136          
Configuration interaction CID         -0.483     -0.310                    
CISD         -0.474                          
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   -0.654     -0.471 -0.481 -0.228 -0.295 -0.306     -0.346 -0.130          
QCISD(T)         -0.461             -0.332 -0.095          
Coupled Cluster CCD   -0.651     -0.482 -0.491 -0.236 -0.306       -0.369 -0.162          
CCSD         -0.472                          
CCSD(T)                       -0.333 -0.097         -0.101
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 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 -0.458 -0.511 -0.343 -0.380 -0.585 -0.735
density functional B3LYP 0.010 -0.041 0.080 0.036 -0.112 -0.309
Moller Plesset perturbation MP2 -0.508 -0.425 -0.372 -0.290 -0.658 -0.806
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.