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Calculated Electron Affininty for BeCl (beryllium monochloride)

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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
composite G2 1.357
G3 1.350
G4 1.314
CBS-Q 1.305

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF -3.545 -0.068 -0.264 -0.230 -0.567 -0.567 0.137 -0.021 -0.022 -0.594   0.218 -0.160 0.005 0.041   0.134 0.124 -0.002 0.134
density functional LSDA -2.100 4.363 1.115 1.103 0.887 0.887 1.635 1.457 1.457 0.879     1.265 1.487   1.654        
BLYP -2.595 0.654 0.527 0.526 0.304 0.304 1.089 0.853 0.853 0.309     0.658              
B1B95 -2.446   0.581 0.595 0.335 0.353 1.016 0.841 0.841 0.322     0.696     1.020        
B3LYP -2.404 0.836 0.693 0.698 0.453 0.453 1.180 0.986 0.986 0.449   1.200 0.812 1.015     1.165 1.157 1.008  
B3LYPultrafine         0.453                       1.165      
B3PW91 -2.426 0.839 0.696 0.690 0.444 0.444 1.065 0.930 0.930 0.423     0.788 0.943            
mPW1PW91 -2.467 0.835 0.662 0.654 0.431 0.431 1.062 0.917 0.891 0.380       0.907            
M06-2X     0.661   0.443                              
PBEPBE -2.544 0.760     0.399 0.399 1.110 0.913 0.913 0.382     0.747 0.934            
PBE1PBE         0.394                              
HSEh1PBE   0.791     0.391   1.046             0.913            
TPSSh         0.477   1.091     0.455       0.967            
wB97X-D     0.752   0.500   1.154   1.002     1.203 1.154 1.017     1.136      
B97D3   1.062     0.657   1.397   1.214   1.373 1.398   1.237     1.389      
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 -3.386 0.273 0.117 0.156 -0.065 -0.065 0.732 0.583 0.583 0.164   0.717 0.432 0.770   0.925 0.968      
MP2=FULL -3.383 0.277     -0.074 -0.074 0.728 0.584 0.584                   0.745  
MP3         0.127                              
MP3=FULL         0.117   0.880                          
MP4         0.208                              
B2PLYP         0.253                 0.906            
Configuration interaction CID         0.039     0.632                        
CISD         0.037                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.606     0.269 0.269 0.973 0.867 0.867       0.723 1.003            
QCISD(T)         0.281                              
Coupled Cluster CCD         0.268     0.865                        
CCSD         0.272                              
CCSD(T)                         0.741 1.042   1.218 1.224      
CCSD(T)=FULL         0.271                              
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 cc-pV(T+d)Z 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 0.255 -0.087 0.331 0.011 0.207 0.656     0.076
density functional B3LYP 1.155 0.878 1.215 0.959 1.119 1.578     1.082
PBEPBE                 1.000
Moller Plesset perturbation MP2 0.640 0.533 0.754 0.645 0.523 1.054     0.805
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.