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

Calculated Electron Affininty for AlH3 (aluminum trihydride)

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 0.455
CBS-Q 0.329

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 -9.034   -0.558 -0.311 -0.480 -0.486 -0.285 -0.307 -0.311 -0.474 -0.434 -0.455 -0.404 -0.291 -0.160 -0.163 -0.155
density functional LSDA -6.768 0.697 0.630 0.764 0.696 0.699 0.899 0.870 0.879 0.717   0.716 0.792   0.994    
SVWN   0.697     0.696   0.899                    
BLYP   -0.015 -0.094 0.063 -0.018 -0.020 0.230 0.175 0.181 -0.003   -0.007 0.073        
B1B95 -7.236 1.397 -0.044 0.122 0.013 0.022 0.209 0.172 0.173 0.024   0.032 0.070        
B3LYP -7.159 0.127 0.031 0.202 0.102 0.100 0.318 0.278 0.283 0.114 0.160 0.118 0.186 0.301 0.433 0.425 0.432
B3LYPultrafine         0.102                     0.425  
B3PW91   0.266 0.171 0.322 0.225 0.225 0.385 0.364 0.368 0.231   0.238 0.293        
mPW1PW91 -7.611 0.280 0.159 0.319 0.235 0.236 0.394 0.370 0.353 0.219   0.243 0.297        
M06-2X         0.081                        
PBEPBE   0.257 0.180 0.318 0.240 0.241 0.431 0.391 0.395 0.250   0.247 0.313        
PBE1PBE         0.207                        
HSEh1PBE         0.201                        
TPSSh             0.312                    
Moller Plesset perturbation MP2   -0.339 -0.395 -0.245 -0.310 -0.314 -0.102 -0.123 -0.108 -0.161 -0.228 -0.189 -0.044   0.160 0.185  
MP2=FULL   -0.340     -0.309 -0.313 -0.101 -0.121 -0.107     -0.189          
MP3         -0.266                        
MP3=FULL         -0.267   -0.069                    
MP4   -0.304     -0.242                        
B2PLYP         -0.116               0.033        
Configuration interaction CID         -0.269     -0.086                  
CISD         -0.260                        
Quadratic configuration interaction QCISD   -0.285     -0.234 -0.256 -0.051   -0.059     -0.123 0.032        
QCISD(T)         -0.221             -0.103 0.072        
Coupled Cluster CCD   -0.296     -0.249 -0.270 -0.064 -0.063       -0.139 0.010        
CCSD         -0.236                        
CCSD(T)         -0.222             -0.104 0.071   0.267    
CCSD(T)=FULL         -0.223                        

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 -0.380 -0.551 -0.234 -0.377 -0.414 -0.495
density functional B3LYP 0.179 0.073 0.284 0.194 0.142 0.015
Moller Plesset perturbation MP2 -0.314 -0.338 -0.160 -0.160 -0.360 -0.460
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.