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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for AlH2 (aluminum dihydride)

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 AM1  
PM6  
composite G2 1.192
G3 1.195
G4 1.206
CBS-Q 1.100

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 -7.489 -0.082 -0.213 0.018 -0.121 -0.135 0.025 -0.002 -0.013 -0.161 -0.072 -0.133 -0.078 -0.004 0.067 0.056 0.048
ROHF   -0.072 -0.192   -0.100 -0.113 0.047 0.020       -0.107 -0.049        
density functional LSDA -5.111 1.334 1.312 1.434 1.401 1.393 1.581 1.561 1.558 1.414   1.420 1.511   1.654    
SVWN   1.334     1.401   1.581       1.481            
BLYP   0.678 0.628 0.783 0.722 0.710 0.942 0.902 0.896 0.725   0.725 0.826        
B1B95 -5.522 2.011 0.681 0.803 0.752 0.744 0.909 0.834 0.873 0.751   0.765 0.825   0.971    
B3LYP -5.447 0.828 0.771 0.926 0.859 0.846 1.043 1.017 1.010 0.858 0.929 0.864 0.953 1.040 1.114 1.105 1.097
B3LYPultrafine         0.860                     1.106  
B3PW91   0.830 0.775 0.913 0.849 0.840 0.987 0.972 0.967 0.839   0.854 0.921        
mPW1PW91 -5.954 0.811 0.734 0.875 0.828 0.819 0.968 0.949 0.924 0.795   0.827 0.893        
M06-2X     0.778   0.778                        
PBEPBE   0.786 0.744 0.875 0.823 0.814 1.003 0.970 0.964 0.819   0.824 0.906        
PBE1PBE         0.801                        
HSEh1PBE   0.777     0.798   0.946           0.873        
TPSSh         0.804   0.936     0.786     0.852        
wB97X-D     0.771   0.893       1.021       0.979     1.100  
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   0.162 0.211 0.277 0.312 0.320 0.503 0.469 0.500 0.515 0.440 0.458 0.689   0.776 0.869  
MP2=FULL -6.686 0.166     0.322 0.330 0.512 0.483 0.512     0.463          
MP3         0.424                        
MP3=FULL         0.431   0.619                    
MP4   0.260     0.471                        
B2PLYP         0.634               0.825        
Configuration interaction CID         0.415     0.572                  
CISD         0.418                        
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   0.275 -33.393   0.479 0.487 0.659 0.639 0.669     0.663 0.890        
QCISD(T)         0.492             0.685 0.933        
Coupled Cluster CCD   0.268     0.470 0.476 0.650 0.633       0.654 0.886        
CCSD         0.477                        
CCSD(T)                       0.684 0.933        
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 -0.029 -0.201 0.089 -0.027 -0.148 -0.193
density functional B3LYP 0.898 0.808 0.992 0.934 0.781 0.713
Moller Plesset perturbation MP2 0.223 0.290 0.385 0.502 0.089 0.024
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.