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XVII.C.1.

Calculated Ionization Energy for OH (Hydroxyl radical)

Experimental Ionization Energy is 13.017 ± 0.0002 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical AM1  
PM3  
composite G2 12.937
G3 12.895
G4 12.917
CBS-Q 12.984

Ionization Energies 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 8.559 10.850 10.850 11.243 11.213 11.216 11.330 11.221 11.218 11.221 11.257 11.131 11.265 11.295 11.336 11.316 11.312 11.265
ROHF         11.319                          
density functional SVWN   12.914     13.545   13.866                      
BLYP 9.967 12.170 12.170 12.766 12.777 12.789 13.135 12.891 12.897 12.769   12.666 13.022         13.022
B1B95   12.187 12.187 12.695 12.673 12.707 12.945 12.767         12.827 12.885 12.924   12.922 12.827
B3LYP 10.146 12.354 12.354 12.903 12.905 12.914 13.191 12.996 13.000 12.901 13.134 12.803 13.101 13.171 13.196 13.214 13.216 13.101
B3LYPultrafine         12.905                     13.214    
B3PW91 10.126 12.364 12.364 12.845 12.838 12.846 13.073 12.914 12.918 12.837   12.752 12.996         12.996
mPW1PW91 10.077 12.292 12.311 12.776 12.750 12.757 12.983 12.816 12.836 12.765   12.664 12.900         12.900
M06-2X         12.774                          
PBEPBE 9.991 12.250 12.250 12.793 12.796 12.807 13.114 12.889 12.898 12.795   12.702 13.013 13.091     13.150 13.013
PBE1PBE         12.723                          
HSEh1PBE         12.917                          
TPSSh             12.841                      
Moller Plesset perturbation MP2 8.697 11.550 11.550 12.154 12.352 12.408 12.617 12.365 12.435 12.613 12.536 12.269 12.778 12.951 12.719 12.924 13.009 12.778
MP2=FULL 8.697 11.552 11.552 12.156 12.357 12.414 12.623 12.374 12.445 12.622   12.274 12.791 12.966 15.966   13.024 12.791
MP3         12.280                          
MP3=FULL         12.283   12.534                      
MP4   11.537     12.268       12.368       12.733          
Configuration interaction CID   11.495 11.495 12.066 12.188     12.194                    
CISD     11.486 12.055 12.179     12.192                    
Quadratic configuration interaction QCISD   11.518 11.518 12.104 12.245 12.301 12.510 12.262 12.323 12.518   12.165 12.658         12.658
QCISD(T)         12.252             12.178 12.712     12.867   12.712
Coupled Cluster CCD   11.526 11.526 12.114 12.254 12.309 12.502 12.263 12.324 12.525   12.174 12.656     12.786   12.656
CCSD         12.245                          
CCSD(T)         12.252             12.178 12.710 12.887   12.864 12.944 12.710
CCSD(T)=FULL         12.256                 12.903     12.959  

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 11.270 11.208 11.229 11.190 11.226 11.223
density functional B3LYP 12.920 12.877 12.904 12.891 12.981 12.970
Moller Plesset perturbation MP2 12.177 12.357 12.221 12.400 12.194 12.196
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.