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Release 17bSeptember 2015
NIST Standard Reference Database 101
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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 AM1  
PM3  
PM6  
composite G2 0.313
G3 0.410
G3B3 0.393
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 -9.032 -0.397 -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 -6.767 0.697 0.630 0.763 0.696 0.699 0.899 0.870 0.879 0.717   0.716 0.792   0.994 0.987  
SVWN   0.697     0.696   0.899       0.764            
BLYP -7.246 -0.015 -0.094 0.063 -0.018 -0.020 0.230 0.175 0.181 -0.003   -0.007 0.073        
B1B95 -7.294 1.376 -0.070 0.120 0.013 0.010 0.197 0.097 0.167 0.011   0.017 0.070     0.296  
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 0.300 0.433 0.425 0.432
B3LYPultrafine         0.102                     0.425  
B3PW91 -7.071 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 0.351 0.353 0.219   0.243 0.297        
M06-2X     35.354   0.081                        
PBEPBE -7.116 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   0.243     0.201   0.369           0.269        
TPSSh         0.160   0.312     0.160     0.209        
wB97X-D     -0.041   0.015       0.157       0.085     0.257  
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 -8.279 -0.339 -0.395 -0.245 -0.310 -0.314 -0.102 -0.122 -0.108 -0.162 -0.228 -0.189 -0.044   0.160 0.185  
MP2=FULL -8.317 -0.340 -0.393 -0.246 -0.309 -0.313 -0.101 -0.121 -0.107 -0.157   -0.189 -0.044     0.180  
MP3         -0.266                        
MP3=FULL         -0.267   -0.069                    
MP4   -0.304     -0.242       -0.054                
B2PLYP         -0.116               0.033        
Configuration interaction CID   -0.307 -0.354 -0.212 -0.269     -0.086                  
CISD   -0.299 -0.343 -0.204 -0.260     -0.076                  
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   -0.285 -33.873 -0.189 -0.234 -0.256 -0.051   -0.059 -0.093   -0.123 0.032        
QCISD(T)         -0.221             -0.103 0.072   0.268    
Coupled Cluster CCD   -0.296 -0.334 -0.200 -0.249 -0.270 -0.064 -0.063 -0.072 -0.115   -0.139 0.010   0.209    
CCSD         -0.236                        
CCSD(T)         -0.222             -0.104 0.071   0.267    
CCSD(T)=FULL         -0.223                        
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 -0.380 -0.551 -0.234 -0.377 -0.414 -0.495
density functional B3LYP 0.179 0.073 0.284 0.195 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.