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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 AM1  
PM3  
PM6  
composite G2 7.548
G3 7.631
G3B3 7.622
G3MP2 7.635
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 7.054 7.084 7.038 6.935 7.008 7.035 7.092 7.060 7.054 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   8.021   7.769 7.967   8.062 8.058   7.967
BLYP 5.592 7.134 7.134 7.389 7.183 7.193 7.507 7.331 7.357 7.168   7.497   7.227 7.428   7.545     7.428
B1B95 5.774 7.341 7.341 7.565 7.255 7.307 7.533 7.678 7.417 7.276   7.468   7.314 7.410   7.499 7.485   7.410
B3LYP 5.905 7.420 7.420 7.660 7.420 7.427 7.687 7.534 7.560 7.395 7.695 7.680 7.660 7.448 7.614 7.662 7.717 7.702 7.699 7.614
B3LYPultrafine   7.420     7.420 7.426 7.687 7.534       7.680   7.448 7.613   7.717 7.701    
B3PW91 5.935 7.504 7.504 7.710 7.474 7.481 7.696 7.559 7.586 7.451   7.682   7.489 7.629   7.713     7.629
mPW1PW91 5.953 7.492 7.519 7.722 7.452 7.457 7.674 7.531 7.581 7.451   7.682   7.465 7.601   7.713 7.701   7.601
M06-2X 5.795 7.408 7.407 7.600 7.337 7.336 7.549 7.453 7.475 7.307   7.567   7.335 7.530   7.555 7.597    
PBEPBE 5.628 7.285 7.284 7.510 7.310 7.318 7.597 7.426 7.453 7.298 7.613 7.582 7.573 7.345 7.524   7.627 7.624   7.524
PBEPBEultrafine   7.284     7.310 7.318 7.597 7.426       7.582   7.345 7.524   7.627 7.624    
PBE1PBE 5.859 7.469 7.469 7.678 7.433 7.433 7.657 7.511 7.537 7.409   7.644   7.448 7.587   7.675 7.666    
HSEh1PBE 5.863 7.466 7.466 7.677 7.434 7.439 7.660 7.515 7.541 7.410   7.650   7.448 7.592   7.677 7.670    
TPSSh   7.444 7.444 7.633 7.392 7.395 7.615 7.478   7.364   7.602   7.399 7.545   7.624 7.623    
wB97X-D     7.401   7.360   7.581   7.464     7.551   7.581 7.485     7.554    
B97D3   7.324     7.301   7.557   7.427   7.559       7.484     7.571    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
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 7.379 7.020 7.328 7.420 7.378 7.454 7.473 7.328
MP2=FULL 4.671 6.769 6.768 7.089 6.926 7.004 7.248 7.010 7.132 7.073   7.244   7.018 7.321 7.424 7.376 7.446 7.476  
MP3         7.042   7.119         7.337   7.136 7.425          
MP3=FULL         7.038   7.331         7.338   7.135 7.417          
MP4   6.753     6.914       7.129     7.238   7.020 7.344   7.404 7.480    
MP4=FULL   6.752     6.911       7.130         7.018 7.337   7.401 7.470    
B2PLYP 5.420 7.142 7.142 7.407 7.191 7.217 7.470 7.288 7.343 7.223   7.461   7.236 7.446   7.536 7.549    
B2PLYP=FULL 5.419 7.142 7.142 7.407 7.190 7.217 7.469 7.288 7.343 7.221   7.462   7.236 7.444   7.535 7.546    
B2PLYP=FULLultrafine         7.231                              
Configuration interaction CID   6.965 6.965 7.256 7.024     7.092                        
CISD   6.910 6.910 7.200 6.996     7.068                        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   6.842 6.842 7.148 6.985 7.057 7.290 7.076 7.190 7.151   7.291   7.080 7.384   7.435 7.503    
QCISD(T)         6.951     7.039       7.269   7.050 7.376   7.430 7.508    
QCISD(T)=FULL         6.948   7.266             7.048 7.368 7.475 7.427 7.496    
Coupled Cluster CCD   6.943 6.943 7.253 7.046 7.117 7.335 7.127 7.241 7.190   7.337   7.133 7.415   7.463 7.525    
CCSD         7.011             7.310   7.102 7.400 7.485 7.449 7.516    
CCSD=FULL         7.008             7.311   7.100 7.392 7.487 7.447 7.504    
CCSD(T)         6.956 7.032   7.044       7.272   7.053 7.379 7.477 7.431 7.510    
CCSD(T)=FULL         6.952             7.273   7.052 7.371   7.429 7.499    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.