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Calculated Ionization Energy for CH3CHOH (1-hydroxy-ethyl radical)

Experimental Ionization Energy is 6.64 ± 0.03 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 6.746
G3 6.822
G3B3 6.823
G4 6.853
CBS-Q 6.817

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
hartree fock HF 4.965 6.400 6.400 6.563 6.216 6.194 6.327 6.249 6.245 6.116 6.316 6.175 6.222 6.298 6.264
density functional LSDA 4.926 6.691 6.691 6.919 6.762 6.766 7.040 6.938 6.949 6.733 7.048 6.808 6.988 7.071 7.066
SVWN   6.691     6.762 6.766 7.040 6.938 6.949 6.733   6.808 6.988 7.071 7.066
BLYP 4.721 6.241 6.241 6.465 6.290 6.288 6.597 6.467 6.475 6.252 6.598 6.333 6.523 6.628 6.617
B1B95 4.928 6.435 6.435 6.620 6.398 6.398 6.604 6.499 6.506 6.343 6.593 6.405 6.525 6.603  
B3LYP 5.063 6.556 6.556 6.768 6.558 6.553 6.808 6.697 6.702 6.506 6.807 6.581 6.731 6.824 6.807
B3LYPultrafine   6.556     6.558 6.553 6.808 6.697     6.808 6.581 6.730 6.824 6.806
B3PW91 5.082 6.626 6.626 6.807 6.602 6.597 6.805 6.709 6.714 6.551 6.796 6.612 6.731 6.807 6.795
mPW1PW91 5.106 6.648 6.648 6.826 6.613 6.605 6.815 6.712 6.717 6.557 6.801 6.621 6.733 6.814 6.800
M06-2X 5.000 6.606 6.606 6.768 6.540 6.528 6.735 6.673 6.674 6.481 6.752 6.532 6.701 6.717 6.760
PBEPBE 4.733 6.371 6.371 6.566 6.397 6.394 6.666 6.541 6.548 6.360 6.659 6.431 6.594 6.687 6.682
PBEPBEultrafine   6.370     6.397 6.394 6.666 6.541     6.659 6.431 6.593 6.687 6.681
PBE1PBE 5.008 6.598 6.598 6.779 6.567 6.567 6.771 6.665 6.669 6.511 6.761 6.574 6.693 6.772 6.761
HSEh1PBE 5.012 6.592 6.592 6.778 6.568 6.560 6.775 6.669 6.673 6.512 6.767 6.575 6.697 6.775 6.765
TPSSh 5.025 6.588 6.588 6.751 6.545 6.537 6.751 6.649 6.649 6.491 6.740 6.549 6.675 6.749 6.744
wB97X-D 5.062 6.549 6.549 6.740 6.525 6.523 6.728 6.624 6.631 6.466 6.702 6.533 6.621 6.718 6.680
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
Moller Plesset perturbation MP2 3.976 6.041 6.041 6.341 6.162 6.245 6.486 6.264 6.384 6.278 6.484 6.271 6.535 6.596 6.651
MP2=FULL 3.973 6.039 6.039 6.339 6.157 6.240 6.481 6.262 6.382 6.265 6.484 6.267 6.518 6.591 6.633
MP3         6.277   6.576       6.585 6.395 6.633    
MP3=FULL   6.218 6.218 6.500 6.271 6.361 6.572 6.374 6.501 6.385 6.585 6.391 6.614 6.684  
MP4   6.046     6.160       6.402   6.502 6.290 6.564 6.640 6.689
MP4=FULL   6.045     6.155       6.400     6.286 6.545 6.635  
B2PLYP 4.643 6.339 6.339 6.579 6.376 6.395 6.644 6.495 6.535 6.375 6.641 6.422 6.606 6.692 6.697
B2PLYP=FULL 4.642 6.338 6.338 6.578 6.374 6.394 6.642 6.494 6.534 6.371 6.641 6.421 6.601 6.690 6.692
B2PLYP=FULLultrafine 5.033 6.497 6.497 6.694 6.426 6.412 6.615 6.516 6.517 6.349 6.610 6.421 6.523 6.612 6.585
Configuration interaction CID   6.248 6.248 6.509 6.260     6.342              
CISD   6.210 6.210 6.472 6.243     6.327              
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
Quadratic configuration interaction QCISD   6.149 6.149 6.432 6.246 6.331 6.560 6.357 6.475 6.378 6.567 6.365 6.616 6.684  
QCISD(T)         6.208     6.319     6.542 6.330 6.604 6.674  
QCISD(T)=FULL         6.203   6.530         6.327 6.585 6.669  
Coupled Cluster CCD   6.237 6.237 6.524 6.296 6.382 6.595 6.399 6.518 6.410 6.602 6.409 6.640 6.704  
CCSD         6.268         6.395 6.583 6.384 6.630 6.695  
CCSD=FULL         6.263         6.381 6.583 6.380   6.690  
CCSD(T)         6.213 6.300         6.545 6.335 6.607 6.676  
CCSD(T)=FULL         6.208           6.545 6.331 6.588 6.670  
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

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 6.688 6.313 6.710 6.330 6.695 6.695
density functional B3LYP 6.991 6.747 7.046 6.814 6.928 6.921
wB97X-D 6.890 6.629 6.932 6.677 6.869 6.863
Moller Plesset perturbation MP2 6.560 6.324 6.588 6.371 6.524 6.520
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.