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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 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 AM1  
PM3  
PM6  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
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
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    
SVWN   2.609     2.745   3.071       2.895            
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 3.591 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     2.190   2.190                        
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       2.290       2.407     2.586  
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 -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                    
MP4         3.432               3.637        
B2PLYP         2.206               2.366        
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   1.396     1.954 1.953 2.352 1.933 1.933     2.002 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) 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 1.096 1.312 1.128 1.384 0.922 0.959
density functional B3LYP 2.335 2.244 2.385 2.315 2.168 2.193
Moller Plesset perturbation MP2 2.772 2.895   3.012 2.594 2.671
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.