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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for OH (Hydroxyl radical)

Experimental Electron Affinity is 1.827669 ± 0.000044 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  
composite G2 1.890
G3 1.794
G4 1.886
CBS-Q 1.799

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 cc-pV(T+d)Z
hartree fock HF -8.105 -2.722 -2.722 -1.377 -1.499 -1.501 -0.255 -1.326 -1.329 -1.546 -0.628 -1.699 -0.987 -0.661 -0.211 -0.257 -0.262 -0.987
density functional LSDA -6.463 -0.812 -0.812 0.771 0.774 0.793 2.724 1.144 1.159 0.763   0.564 1.660   2.834     1.660
SVWN   -0.812     0.774   2.724                      
BLYP -7.037 -1.719 -1.719 -0.193 -0.208 -0.194 1.820 0.141 0.149 -0.248   -0.422 0.652         0.652
B1B95                           1.050     1.681  
B3LYP -6.832 -1.512 -1.512 -0.028 -0.059 -0.047 1.750 0.248 0.254 -0.096 1.185 -0.271 0.722 1.160 1.845 1.838 1.845 0.722
B3LYPultrafine         -0.059                     1.838    
B3PW91 -6.855 -1.452 -1.452 0.001 -0.035 -0.022 1.641 0.256 0.264 -0.067   -0.236 0.700         0.700
mPW1PW91 -6.908 -1.484 -1.503 -0.063 -0.090 -0.078 1.555 0.189 0.180 -0.140   -0.285 0.621         0.621
M06-2X         0.039                          
PBEPBE -7.041 -1.572 -1.572 -0.072 -0.094 -0.079 1.833 0.228 0.239 -0.127   -0.293 0.719 1.174     1.961 0.719
PBE1PBE         -0.144                          
HSEh1PBE         -0.369                          
TPSSh             1.529                      
Moller Plesset perturbation MP2 -8.046 -2.054 -2.054 -0.368 -0.205 -0.155 1.661 -0.054 0.029 0.018 1.018 -0.453 0.784 1.380 1.944 2.067   0.784
MP2=FULL -8.045 -2.053 -2.053 -0.366 -0.202 -0.151 1.665 -0.048 0.035 0.022   -0.449 0.791 1.387 1.947     0.791
MP3         -0.423                          
MP3=FULL         -0.421   1.172                      
MP4   -2.071     -0.386       -0.125       0.381          
Configuration interaction CID   -2.157 -2.157 -0.581 -0.511     -0.381                    
CISD     -2.149 -0.580 -0.512     -0.372                    
Quadratic configuration interaction QCISD   -2.103 -2.103 -0.503 -0.415 -0.367 1.303 -0.266 -0.196 -0.204   -0.647 0.480         0.480
QCISD(T)         -0.402             -0.630 0.552         0.552
Coupled Cluster CCD   -2.114 -2.114 -0.506 -0.415 -0.364 1.234 -0.278 -0.204 -0.203   -0.648 0.471     1.523   0.471
CCSD                               1.559    
CCSD(T)         -0.403             -0.631 0.549 1.111   1.736 1.791 0.549
CCSD(T)=FULL         -0.400                 1.118   1.741 1.796  

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 -0.774 -0.916 -0.720 -0.841 -0.945 -0.942
density functional B3LYP 0.601 0.521 0.698 0.655 0.502 0.500
Moller Plesset perturbation MP2 0.411 0.532 0.557 0.678 0.249 0.258
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.