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Release 22May 2022
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for AlO (Aluminum monoxide)

Experimental Electron Affinity is 2.6 ± 0.01 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G2 2.625
G3 2.523
G4 2.627
CBS-Q 2.639
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF -7.052 0.706 0.850 0.936 1.188 1.188 1.520 1.157 1.157 1.247   1.321 1.054 1.301 1.427 1.483 1.480 1.497 1.482
density functional LSDA -4.597 4.393 2.577 2.858 2.745 2.745 3.071 2.767 2.767 2.774     2.707 2.869   3.092      
BLYP -5.425 1.857 1.825 2.093 1.996 1.996 2.366 2.022 2.022 2.030     1.935 2.118          
B1B95 -5.247   1.930 2.187 2.188 2.106 2.407 2.104 2.104 2.125     2.063 2.280          
B3LYP -5.240 2.071 2.043 2.294 2.212 2.212 2.548 2.224 2.224 2.242   2.354 2.157 2.328 2.436 2.564 2.533 2.526  
B3LYPultrafine         2.212                       2.533    
B3PW91 -5.150 2.112 2.085 2.321 2.236 2.236 2.514 2.242 2.242 2.243     2.190 2.328          
mPW1PW91 -5.201 2.117 2.066 2.295 2.242 2.242 2.519 2.246 2.222 2.221     2.192 2.326          
M06-2X     2.034   2.190           2.466                
PBEPBE -5.269 2.009 1.979 2.232 2.130 2.130 2.450 2.143 2.143 2.141     2.075 2.225          
PBE1PBE         2.199                            
HSEh1PBE   2.062     2.190   2.481             2.279          
TPSSh         2.153   2.426     2.147       2.231          
wB97X-D     2.106   2.292   2.606   2.290     2.428 2.606 2.407     2.586    
B97D3   1.966     2.079   2.406   2.101   2.383 2.205   2.188     2.394   2.393
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -5.694 2.641 2.565 2.767 2.848 2.848 3.194 2.811 2.811 3.069   2.980 2.792 3.158 3.376 3.376 3.463    
MP2=FULL -5.715 2.638     2.839 2.839 3.186 2.800 2.800       2.790   3.316        
MP3         2.228                            
MP3=FULL         2.570   2.595                        
B2PLYP         2.206                 2.366          
B2PLYP=FULLultrafine         2.206               2.190 2.365     2.593    
Configuration interaction CID         2.151     2.109                      
CISD         2.024                            
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.396     1.954 1.953 2.352 1.933 1.933       1.986 2.286          
Coupled Cluster CCD         2.304     2.266         2.320            
CCSD         1.929                            
CCSD(T)                           2.406          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.096 1.312 1.128 1.384 0.922 0.959     1.383
density functional B3LYP 2.335 2.244 2.385 2.315 2.168 2.193     2.356
PBEPBE                 2.244
Moller Plesset perturbation MP2 2.772 2.895   3.012 2.594 2.671     3.196
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.