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Calculated Electron Affininty for I (Iodine atom)

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Experimental Electron Affinity is 3.059036 ± 0.000044 eV
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differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  

Electron Affinities in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G*
hartree fock HF 1.975      
ROHF 1.977      
density functional BLYP 2.506      
B1B95 4.381      
B3LYP 2.743      
B3PW91 2.855      
mPW1PW91 2.836      
M06-2X   2.696    
PBEPBE 2.719      
wB97X-D   2.755    
B97D3 2.631      
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2 2.143   2.948 2.948
MP2=FULL 2.139      
MP4 2.165      
Configuration interaction CID 2.160      
CISD 2.159      
3-21G 3-21G* 6-31G* 6-311G*
Quadratic configuration interaction QCISD 2.166      
Coupled Cluster CCD 2.167      
3-21G 3-21G* 6-31G* 6-311G*

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 2.341   2.341   2.108   2.134   2.234
ROHF             2.255   2.355
density functional LSDA             3.806   4.023
BLYP             2.935   3.188
B1B95             2.950   3.077
B3LYP 3.233   3.233   2.979 3.380 3.058   3.215
B3LYPultrafine             3.058   3.215
B3PW91             3.101   3.216
mPW1PW91             3.071   3.183
M06-2X             2.907   3.004
PBEPBE             2.990   3.144
PBEPBEultrafine             2.990   3.144
PBE1PBE             3.042   3.162
HSEh1PBE             3.056   3.181
TPSSh             3.060   3.175
wB97X-D             3.056   3.180
B97D3             3.094   3.223
Moller Plesset perturbation MP2 2.535   2.535   2.239 2.606 2.984   3.138
MP2=FULL             2.983   3.138
ROMP2             2.959   3.093
MP3             2.895   2.984
MP3=FULL             2.889   2.979
MP4             2.916   3.066
MP4=FULL             2.913   3.065
B2PLYP             2.978   3.127
B2PLYP=FULL             2.977   3.127
Configuration interaction CID             2.774   2.815
CISD             2.765   2.808
Quadratic configuration interaction QCISD             2.858   2.976
QCISD(T)             2.896   3.026
QCISD(T)=FULL             2.892   3.024
Coupled Cluster CCD             2.870   2.990
CCSD             2.860   2.978
CCSD=FULL             2.855   2.973
CCSD(T)             2.897   3.027
CCSD(T)=FULL             2.893   3.025
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.