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Calculated Electron Affininty for ClO (Monochlorine monoxide)

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Experimental Electron Affinity is 2.276 ± 0.006 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
composite G2 2.386
G3 2.341
G3B3 2.304
G4 2.330
CBS-Q 2.383

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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -3.876 -0.167 0.172 0.210 0.450 0.450 0.999 0.684 0.684 0.366   0.828 0.446 0.597 1.042 0.919 0.913
density functional LSDA -3.213 4.752 1.059 2.196 1.760 1.758 2.784 2.189 2.188 1.775     1.682 2.281 2.866    
BLYP -3.743 0.588 0.374 1.457 1.037 1.037 2.136 1.488 1.488 1.020     0.947 1.533      
B1B95 -3.424   0.700 1.802 1.267 1.267 2.128 1.618 1.618 1.249     1.220 1.645 2.197 2.123  
B3LYP -3.294 1.006 0.754 1.839 1.339 1.339 2.280 1.730 1.730 1.309   2.037 1.271 1.756 2.341 2.273  
B3LYPultrafine         1.340                     2.273  
B3PW91 -3.284 1.058 0.800 1.854 1.349 1.349 2.185 1.686 1.686 1.326     1.302 1.723      
mPW1PW91 -3.283 1.055 0.790 1.844 1.323 1.323 2.148 1.646 1.646 1.297     1.280 1.678      
M06-2X     0.971   1.514           2.260            
PBEPBE -3.712 0.700 0.476 1.548 1.111 1.111 2.131 1.505 1.505 1.111     1.045 1.568      
PBE1PBE         1.276                        
HSEh1PBE   0.995     1.273   2.122             1.640      
TPSSh         1.227   2.084     1.201       1.604      
wB97X-D     0.866   1.395   2.224   1.713     1.999 1.682 1.736   2.188  
B97D3   0.793     1.147   2.110   1.529   2.071 1.843   1.571   2.112 2.119
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 -4.044 0.784 0.501 1.764 1.308 1.308 2.239 1.516 1.516 1.598   1.939 1.228 1.957 2.549 2.619  
MP2=FULL -4.044 0.785 0.501 1.765 1.304 1.304 2.236 1.515 1.515 1.587     1.228 1.952      
MP3         1.172                        
MP3=FULL         1.166   1.961                    
MP4         1.154                 1.778      
B2PLYP         1.238                 1.702      
Configuration interaction CID   0.753 0.412 1.643 1.054     1.246                  
CISD   0.607 0.356 1.480 1.001     1.209                  
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 aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   0.486 0.310 1.362 1.006 1.006 1.854 1.230 1.230 1.246     0.950 1.547      
QCISD(T)         1.030               0.965 1.606 2.204 2.241  
Coupled Cluster CCD   0.784 0.459 1.708 1.170 1.170 1.982 1.369 1.369 1.424     1.104 1.724 2.251 2.276  
CCSD         1.044                        
CCSD(T)                         0.981 1.619 2.211 2.248  
CCSD(T)=FULL         1.038                        
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 aug-cc-pVDZ aug-cc-pVTZ 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 0.387 0.743 0.412 0.790 0.234 0.173     0.708
density functional B3LYP 2.192 1.722 2.218 1.784 2.102 2.046     1.918
PBEPBE                 1.743
Moller Plesset perturbation MP2 2.131 1.780 2.223 1.891 2.025 1.996     2.156
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.