return to home page

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

Calculated Electron Affininty for AlCl (Aluminum monochloride)

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 0.076
G3 0.141
G3B3 0.137
G4 0.155
CBS-Q 0.083

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF -7.812 -0.094 -0.446 0.000 -0.367 -0.367 -0.165 -0.236 -0.236 -0.413 -0.361 -0.382 -0.358 -0.087 -0.154 -0.373
density functional LSDA -6.994 0.298 0.298 0.638 0.378 0.378 0.666 0.591 0.591     0.330 0.423 0.740 0.700  
SVWN   0.561     0.378   0.666                  
BLYP -7.486 -0.072 -0.317 0.026 -0.221 -0.221 0.118 0.012 0.012 -0.255   -0.275 -0.173      
B1B95 -7.492 -0.264 -0.264 0.134 -0.166 -0.166 0.086 0.019 0.019 -0.223   -0.210 -0.162 0.166 0.119  
B3LYP -7.239 0.157 -0.123 0.248 -0.037 -0.037 0.248 0.163 0.163 -0.081 0.006 -0.083 -0.009 0.323 0.276 -0.024
B3LYPultrafine         -0.037                   0.275  
B3PW91 -7.148 0.308 0.024 0.366 0.083 0.083 0.303 0.247 0.247 0.032   0.049 0.096      
mPW1PW91 -7.159 0.311 0.021 0.369 0.079 0.079 0.296 0.238 0.238 0.027   0.048 0.088      
M06-2X         -0.153                      
PBEPBE -7.355 0.182 -0.068 0.254 0.008 0.008 0.282 0.200 0.200 -0.033   -0.035 0.036      
PBE1PBE         0.062                      
HSEh1PBE         0.055                      
TPSSh         0.087   0.289           0.096      
Moller Plesset perturbation MP2 -8.111 -0.270 -0.547 -0.155 -0.444 -0.444 -0.177 -0.273 -0.273 -0.286 -0.399 -0.373 -0.208 0.091 0.079  
MP2=FULL -8.151 -0.272 -0.557 -0.157 -0.455 -0.455 -0.186 -0.282 -0.282 -0.314   -0.379 -0.230     -0.260
MP3         -0.441                      
MP3=FULL         -0.451   -0.184                  
MP4   -0.336     -0.459       -0.282              
B2PLYP         -0.243               -0.142      
Configuration interaction CID   -0.283 -0.527 -0.168 -0.432     -0.269                
CISD   -0.294 -0.524 -0.179 -0.430     -0.267                
Quadratic configuration interaction QCISD   -0.319 -0.540 -0.200 -0.442 -0.442 -0.177 -0.272 -0.272 -0.221   -0.322 -0.132      
QCISD(T)         -0.455             -0.333 -0.119 0.151 0.154  
Coupled Cluster CCD   -0.302 -0.547 -0.184 -0.447 -0.447 -0.184 -0.277 -0.277 -0.246   -0.337 -0.159 0.113 0.098  
CCSD         -0.441                      
CCSD(T)         -0.454             -0.333 -0.120 0.150 0.153  
CCSD(T)=FULL         -0.462                      

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 0.067 -0.356 0.082 -0.299 -0.148 -0.263
density functional B3LYP 0.344 0.016 0.342 0.041 0.139 -0.004
Moller Plesset perturbation MP2 -0.113 -0.367 -0.066 -0.302 -0.365 -0.459
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.