National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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XIII Vibrations
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XIXIndex of properties
XXH-bond dimers
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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 2.136 0.564 1.660   2.833 2.841   1.660
SVWN   -0.812     0.774 0.793 2.724 1.144 1.159 0.763 2.137 0.564 1.660   2.833 2.841    
BLYP -7.037 -1.719 -1.719 -0.193 -0.208 -0.194 1.820 0.141 0.149 -0.248 1.160 -0.422 0.652   1.940 1.942   0.652
B1B95 -6.854 -1.578 -1.578 -0.138 -0.137 -0.297 1.502 -0.092 0.113 -0.185 1.009 -0.358 0.582 1.050 1.620 1.605 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   -1.512     -0.059 -0.047 1.750 0.248     1.185 -0.271 0.722   1.845 1.838    
B3PW91 -6.855 -1.452 -1.452 0.001 -0.035 -0.022 1.641 0.256 0.263 -0.067 1.126 -0.236 0.700   1.725 1.712   0.700
mPW1PW91 -6.908 -1.483 -1.502 -0.063 -0.090 -0.078 1.556 0.189 0.180 -0.140 1.025 -0.285 0.621   1.623 1.604   0.621
M06-2X -6.718 -1.316 0.039 0.065 0.039 0.051 1.551 0.312 0.321 0.023 1.192 -0.175 0.790   1.618 1.681    
PBEPBE -7.041 -1.572 -1.572 -0.072 -0.094 -0.079 1.833 0.228 0.239 -0.127 1.199 -0.293 0.719 1.174 1.952 1.948 1.961 0.719
PBEPBEultrafine   -1.572     -0.094 -0.079 1.833 0.227     1.199 -0.293 0.719   1.952 1.948    
PBE1PBE -7.001 -1.546 -1.546 -0.100 -0.144 -0.285 1.526 0.128 0.136 -0.176 0.999 -0.340 0.571   1.616 1.598    
HSEh1PBE -7.005 -1.734 -1.561 -0.109 -0.150 -0.139 1.536 0.124 0.131 -0.186 1.007 -0.354 0.341   1.621 1.596    
TPSSh         -0.175   1.529     -0.216     0.554          
wB97X-D     -1.452   -0.005   1.676   0.267   1.127 -0.314 0.697     1.720    
B97D3   -1.501     -0.051       0.264             1.883    
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 0.018 1.018 -0.453 0.784 1.380 1.944 2.067 2.132 0.784
MP2=FULL -8.045 -2.053 -2.053 -0.366 -0.202 -0.151 1.665 -0.048 0.035 0.022 1.023 -0.449 0.791 1.387 1.947 2.072 2.137 0.791
ROMP2 -8.035 -2.047 -2.047 -0.359 -0.206 -0.156 1.661 -0.055 0.026 0.009 1.015 -0.455 0.774   1.941      
MP3         -0.423   1.170       0.630 -0.659 0.451          
MP3=FULL         -0.421   1.172                      
MP4   -2.071     -0.386       -0.126   0.829 -0.614 0.607   1.799 1.934    
MP4=FULL   -2.071     -0.384       -0.121     -0.611 0.613   1.801 1.938    
B2PLYP -7.279 -1.752 -1.752 -0.209 -0.194 -0.172 1.632 0.054 0.082 -0.151 1.033 -0.418 0.637   1.795 1.827    
B2PLYP=FULL -7.279 -1.752 -1.752 -0.208 -0.193 -0.171 1.633 0.056 0.084 -0.149 1.034 -0.417 0.638   1.795 1.828    
Configuration interaction CID   -2.157 -2.157 -0.581 -0.511     -0.380                    
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 0.704 -0.647 0.480   1.547 1.599   0.480
QCISD(T)         -0.402     -0.235     0.768 -0.630 0.552   1.643 1.752   0.552
QCISD(TQ)         -0.395   1.330         -0.625 0.543 1.098 1.593 1.691 1.743  
Coupled Cluster CCD   -2.114 -2.114 -0.506 -0.415 -0.364 1.234 -0.278 -0.204 -0.203 0.680 -0.648 0.471   1.458 1.523   0.471
CCSD         -0.415         -0.205 0.693 -0.648 0.475 0.999 1.499 1.559 1.603  
CCSD=FULL         -0.413         -0.201 0.697 -0.646 0.481 1.004 1.501 1.563 1.607  
CCSD(T)         -0.403 -0.351 1.347 -0.238     0.762 -0.631 0.549 1.111 1.627 1.736 1.791 0.549
CCSD(T)=FULL         -0.400           0.766 -0.628 0.555 1.118 1.629 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.