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Calculated Ionization Energy for CH2OH (Hydroxymethyl radical)

20 09 09 14 00
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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 6.935 7.008 7.035 7.092 7.060 7.054 7.008 7.059
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 7.448 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 7.345 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 7.541   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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 7.420 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      
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 7.446 7.047 7.473 7.060 7.485 7.486     7.038
density functional B3LYP 7.870 7.604 7.907 7.646 7.858 7.849     7.660
PBEPBE                 7.573
Moller Plesset perturbation MP2 7.273 7.070 7.299 7.108 7.276 7.274     7.379
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.