return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for GeH (germylidene)

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 7.648
G3 7.789
G3B3 7.795
G4 7.782
CBS-Q 7.790

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 4.563 7.130 7.279 7.321 7.325 7.314 7.328 7.287 7.278 7.316 7.280 7.286 7.293 7.295 7.291 7.295 7.295
density functional LSDA 6.149 8.293 8.293 8.289 8.318 8.318 8.341 8.323 8.324 8.305   8.313 8.327     8.327  
SVWN   8.100     8.318 8.318 8.341 8.323 8.324 8.305   8.313 8.327   8.333 8.327  
BLYP 5.441 7.403 7.590 7.582 7.614 7.611 7.648 7.639 7.638 7.599 7.618 7.612 7.633   7.649 7.638  
B1B95 5.089 7.738 7.738 7.814 7.837 7.837 7.854 7.780 7.777 7.813 7.631 7.765 7.761   7.781 7.763  
B3LYP 5.473 7.605 7.780 7.790 7.808 7.804 7.830 7.814 7.811 7.794 7.800 7.800 7.811 7.809 7.823 7.812 7.810
B3LYPultrafine   7.604     7.807 7.803 7.830 7.813     7.800 7.799 7.810   7.823 7.812  
B3PW91 5.573 7.678 7.849 7.857 7.876 7.873 7.889 7.859 7.856 7.855 7.852 7.855 7.857   7.865 7.858  
mPW1PW91 5.531 7.670 7.839 7.848 7.870 7.866 7.884 7.854 7.851 7.847 7.840 7.845 7.851   7.856 7.854  
M06-2X 5.399 7.573 219.659 7.781 7.760 7.753 7.770 7.726 7.715 7.747 7.699 7.728 7.710   7.733 7.713  
PBEPBE 5.632 7.574 7.756 7.744 7.781 7.778 7.807 7.786 7.784 7.760 7.767 7.768 7.777   7.793 7.782  
PBEPBEultrafine   7.574     7.781 7.778 7.807 7.785     7.766 7.767 7.777   7.792 7.781  
PBE1PBE 5.491 7.808 7.808 7.818 7.840 7.840 7.854 7.825 7.821 7.819 7.812 7.818 7.820   7.829 7.822  
HSEh1PBE 5.486 7.641 7.809 7.815 7.836 7.832 7.851 7.822 7.819 7.815 7.810 7.815 7.819   7.827 7.820  
TPSSh 5.582 7.646 7.816 7.799 7.830 7.825 7.842 7.808 7.804 7.798 7.790 7.798 7.808 7.807 7.807 7.811 7.808
wB97X-D 5.410 7.540 7.690 7.711 7.708 7.704 7.721 7.681 7.680 7.689 7.679 7.679 7.678 7.680 7.691 7.679 7.682
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 4.347 7.049 7.473 7.247 7.488 7.491 7.507 7.464 7.475 7.558 7.541 7.505 7.652 7.684 7.545 7.671 7.694
MP2=FULL 4.345 7.046 7.471 7.228 7.509 7.513 7.529 7.524 7.535 7.598 7.528 7.504 7.644   7.543 7.662 7.673
MP3         7.508   7.128       7.533 7.514 7.671        
MP3=FULL   7.000 7.478 7.179 7.518 7.522 7.538 7.502 7.514 7.619 7.509 7.511 7.655   7.559 7.673  
MP4   6.979     7.512       7.505   7.555 7.520 7.704   7.576 7.726  
MP4=FULL   6.977     7.527       7.555     7.519 7.697   7.573 7.717  
B2PLYP 4.995 7.359 7.621 7.551 7.645 7.643 7.664 7.637 7.638 7.661 7.656 7.645 7.702   7.674 7.710  
B2PLYP=FULL 4.995 7.358 7.621 7.545 7.655 7.653 7.674 7.661 7.662 7.678 7.652 7.645 7.700   7.673 7.708  
B2PLYP=FULLultrafine 5.077 7.391 7.550 7.581 7.586 7.579 7.600 7.573 7.568 7.573 7.563 7.567 7.572   7.581 7.573  
Configuration interaction CID   6.977 7.451 7.174 7.480     7.457                  
CISD   6.974 7.464 7.171 7.494     7.470                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   6.965 7.479 7.162 7.504 7.505 7.521 7.481 7.488 7.589 7.534 7.503 7.670   7.554 7.689  
QCISD(T)         7.517     7.496     7.548 7.518 7.702   7.576 7.724  
QCISD(T)=FULL         7.529   7.547           7.690 7.720 7.573 7.711 7.728
QCISD(TQ)         7.519   7.538         7.519 7.702 7.739 7.578 7.725 7.748
QCISD(TQ)=FULL         7.530   7.548         7.516   7.718 7.574 7.710  
Coupled Cluster CCD   6.968 7.462 7.165 7.488 7.491 7.507 7.465 7.475 7.571 7.516 7.489 7.647   7.537 7.665  
CCSD         7.502         7.587 7.531 7.501 7.667 7.701 7.552 7.686  
CCSD=FULL         7.514         7.619 7.515 7.499 7.655 7.681 7.548 7.673 7.687
CCSD(T)         7.516 7.517   7.495     7.547 7.517 7.700 7.739 7.575 7.722  
CCSD(T)=FULL         7.528           7.528   7.688   7.571 7.709  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 7.351   7.355   7.405 7.314
density functional B3LYP 7.876   7.882   7.911 7.856
wB97X-D 7.802   7.803   7.875 7.793
Moller Plesset perturbation MP2 7.252   7.259   7.279 7.201
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.