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XVII.C.1.

Calculated Ionization Energy for CH2OH (Hydroxymethyl radical)

Experimental Ionization Energy is 7.562 ± 0.004 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 7.635
CBS-Q 7.606

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 5.743 7.164 7.164 7.351 6.964 6.954 7.093 6.987 7.003 6.901 7.084 6.935 7.008 7.092 7.060 7.008
density functional LSDA 5.861 7.660 7.660 7.918 7.723 7.740 8.022 7.868 7.904 7.720   7.769 7.967 8.062   7.967
SVWN   7.660     7.723   8.022                  
BLYP 5.592 7.134 7.134 7.389 7.183 7.193 7.507 7.331 7.357 7.168   7.227 7.428     7.428
B1B95 5.774 7.341 7.341 7.565 7.255 7.307 7.533 7.390 7.417 7.276   7.314 7.410 7.499   7.410
B3LYP 5.905 7.420 7.420 7.660 7.420 7.427 7.687 7.534 7.560 7.395 7.680 7.448 7.614 7.717 7.702 7.614
B3LYPultrafine         7.420                      
B3PW91 5.935 7.504 7.504 7.710 7.474 7.481 7.696 7.559 7.586 7.451   7.489 7.629     7.629
mPW1PW91 5.953 7.492 7.519 7.722 7.452 7.457 7.674 7.531 7.581 7.451   7.465 7.601     7.601
M06-2X         7.337                      
PBEPBE 5.628 7.285 7.285 7.511 7.310 7.318 7.597 7.426 7.453 7.298   7.345 7.524     7.524
PBE1PBE         7.433                      
HSEh1PBE         7.434                      
TPSSh             7.615                  
Moller Plesset perturbation MP2 4.672 6.770 6.770 7.089 6.929 7.006 7.250 7.008 7.130 7.081 7.243 7.020 7.328 7.378 7.454 7.328
MP2=FULL   6.769     6.926 7.004 7.248 7.010 7.132     7.018        
MP3         7.042                      
MP3=FULL         7.038   7.331                  
MP4         6.913                      
B2PLYP         7.191               7.446      
Configuration interaction CID         7.024     7.092                
CISD         6.996                      
Quadratic configuration interaction QCISD   6.842     6.985 7.057 7.290 7.076       7.080        
QCISD(T)         6.951                      
Coupled Cluster CCD         7.046     7.127       7.133        
CCSD         7.010                      
CCSD(T)         6.956                      

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 7.446 7.047 7.473 7.060 7.485 7.486
density functional B3LYP 7.870 7.604 7.907 7.646 7.858 7.849
Moller Plesset perturbation MP2 7.273 7.070 7.299 7.108 7.276 7.274
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.