National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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XVII.C.1. (III.D.6.)

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
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 8.061   7.967
SVWN   7.660     7.723   8.022       8.021          
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 7.678 7.417 7.276   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 7.680 7.448 7.614 7.717 7.702 7.614
B3LYPultrafine         7.420                   7.701  
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   7.337                      
PBEPBE 5.628 7.285 7.284 7.510 7.310 7.318 7.597 7.426 7.453 7.298   7.345 7.524     7.524
PBE1PBE         7.433                      
HSEh1PBE   7.466     7.434   7.660           7.592      
TPSSh         7.392   7.615     7.364     7.545      
wB97X-D     7.401   7.360       7.464       7.485   7.554  
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
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 4.671 6.769 6.768 7.089 6.926 7.004 7.248 7.010 7.132 7.073   7.018 7.321      
MP3         7.042                      
MP3=FULL         7.038   7.331                  
MP4   6.753     6.914       7.129              
B2PLYP         7.191               7.446      
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ 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   7.080 7.384      
QCISD(T)         6.951             7.050 7.376 7.430 7.508  
Coupled Cluster CCD   6.943 6.943 7.253 7.046 7.117 7.335 7.127 7.241 7.190   7.133 7.415 7.463 7.525  
CCSD         7.011                      
CCSD(T)         6.956             7.053 7.379 7.431 7.510  
CCSD(T)=FULL         6.952                      
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

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.