National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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       2.137              
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   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   -1.734     -0.369   1.299           0.341          
TPSSh         -0.175   1.529     -0.216     0.554          
wB97X-D     -1.452   -0.005       0.267       0.697     1.720    
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
Moller Plesset perturbation MP2 -8.046 -2.054 -2.054 -0.368 -0.205 -0.155 1.661 -0.054 0.029 0.017 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          
B2PLYP         -0.194               0.637          
Configuration interaction CID   -2.157 -2.157 -0.581 -0.511     -0.381                    
CISD     -2.149 -0.580 -0.512     -0.372                    
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
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  
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

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.