return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for CH3O (Methoxy radical)

Experimental Ionization Energy is 10.72 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 PM3  
PM6  
composite G4 10.642

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
hartree fock HF 7.071 9.168 9.168   9.572 9.555 9.630 9.555 9.543 9.520 9.575 9.497 9.566 9.590 9.590 9.600 9.600
ROHF         9.731                        
density functional LSDA 8.354 10.414 10.414 10.710 10.633 10.623 10.855 10.736 10.727 10.588   10.555 10.792   10.837    
SVWN   10.414     10.632   10.854                    
BLYP 7.941 9.826   10.121 10.036 10.019 10.287 10.140 10.131 9.981     10.211   10.265    
B1B95   10.143 10.143 10.409 10.246 10.400 10.446 10.334 10.322 10.226   10.192 10.323   10.359    
B3LYP 8.311 10.212 10.212 10.482 10.379 10.364 10.581 10.456 10.447 10.318 10.549 10.296 10.503 10.556 10.547 10.581 10.581
B3LYPultrafine         10.390                     10.582  
B3PW91 8.337 10.251 10.251 10.479 10.334 10.359 10.530 10.428 10.415 10.303   10.283 10.454   10.491    
mPW1PW91 8.338 10.221 10.264 10.493 10.345 10.331 10.500 10.395 10.407 10.314   10.261 10.423   10.488    
M06-2X     27.657   10.459                        
PBEPBE 8.004 9.936 9.936 10.199 10.104 10.089 10.317 10.182 10.169 10.048   10.027 10.241   10.295 10.324  
PBEPBEultrafine         10.105                        
PBE1PBE         10.327                        
HSEh1PBE   10.212     10.335   10.484           10.413        
TPSSh         10.258   10.413     10.193     10.342        
wB97X-D     10.281   10.411   10.557   10.434   10.493 10.411 10.451     10.504  
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
Moller Plesset perturbation MP2 7.234 9.972 9.972 10.351 10.361 10.441 10.606 10.355 10.449 10.517 10.552 10.330 10.719   10.644 10.828  
MP2=FULL   9.974     10.359 10.441 10.607 10.357 10.451     10.331          
MP3         10.332                        
MP3=FULL         10.331   10.571                    
B2PLYP         10.293               10.476        
Configuration interaction CID         10.243     10.232                  
CISD         10.147                        
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
Quadratic configuration interaction QCISD   9.787       10.218 10.392 10.169 10.276     10.150          
Coupled Cluster CCD         10.337     10.330       10.328          
CCSD         10.165                        
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

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 9.481 9.548 9.480 9.550    
density functional B3LYP 10.551 10.461   10.529   10.565
Moller Plesset perturbation MP2 10.369 10.400   10.447 10.428 10.430
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.