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Calculated Ionization Energy for GeF (Germanium monofluoride)

Experimental Ionization Energy is 7.46 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 PM6  
composite G2 7.383
G3B3 7.535
G4 7.530
CBS-Q 7.545

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 3.700 6.760 6.999 7.306 7.093 7.093 7.252 7.181 7.181 7.032 7.174 7.170 7.103 7.110 7.199 7.133 7.120
density functional BLYP 3.950 6.724 7.010 7.232 7.160 7.160 7.430 7.299 7.299 7.155 7.355 7.208 7.285        
B1B95 3.869 7.311 7.311 7.647 7.512 7.512 7.726 7.579 7.579 7.466 7.594 7.515 7.510     7.561  
B3LYP 4.173 7.015 7.279 7.536 7.417 7.417 7.653 7.538 7.538 7.392 7.580 7.472 7.506 7.529 7.630 7.566 7.551
B3LYPultrafine         7.415                     7.564  
B3PW91 4.280 7.080 7.345 7.597 7.475 7.475 7.682 7.581 7.581 7.431 7.607 7.526 7.535        
mPW1PW91 4.275 7.092 7.354 7.610 7.483 7.483 7.689 7.587 7.587 7.433 7.603 7.534 7.536   7.649 7.584  
M06-2X 4.221 7.094 7.259 7.638 7.411 7.411 7.604 7.527 7.527 7.363 7.543 7.467 7.472   7.548 7.513  
PBEPBE 4.140 6.884 7.167 7.384 7.310 7.310 7.554 7.428 7.428 7.287 7.470 7.355 7.398   7.530 7.466  
PBE1PBE 4.222 7.315 7.315 7.573 7.444 7.444 7.652 7.546 7.546 7.399 7.570 7.498 7.495   7.614 7.545  
HSEh1PBE 4.215 7.053 7.312 7.565 7.439 7.439   7.542 7.542 7.395 7.568 7.491 7.495   7.611 7.545  
TPSSh         7.415   7.624     7.363     7.479        
wB97X-D     7.217   7.342   7.546   7.434   7.455 -47.674 7.383     7.427  
B97D3   6.888     7.294       7.396             7.429  
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 3.065 6.406 6.882 6.966 7.052 7.052 7.295 7.139 7.139 7.107 7.258 7.114 7.277   7.301 7.363  
MP2=FULL 3.059 6.400 6.881 6.944 7.061 7.061 7.297 7.195 7.195 7.123 7.244 7.113 7.264   7.296 7.342  
MP3         7.164                        
MP3=FULL         7.163   7.370                    
MP4   6.279     7.050       7.138       7.309        
Configuration interaction CID   6.482 6.993 7.044 7.140     7.233                  
CISD   6.452 6.971 7.012 7.127     7.220                  
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   6.387 6.941 6.934 7.118 7.118 7.347 7.214 7.214 7.190 7.293 7.176 7.352   7.354    
QCISD(T)         7.114           7.281 7.162 7.353   7.357 7.440  
Coupled Cluster CCD   6.441 6.987 7.001 7.147 7.147 7.366 7.243 7.243 7.200 7.316 7.208 7.357   7.363 7.427  
CCSD         7.144             7.202 7.364        
CCSD(T)         7.122           7.289 7.171 7.357 7.424 7.362 7.444  
CCSD(T)=FULL         7.124           7.271 7.168 7.341 7.391 7.356 7.420 7.405
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 7.686   7.685   7.559 7.571
density functional B3LYP 7.941   7.951   7.846 7.858
Moller Plesset perturbation MP2 7.342   7.348   7.217 7.219
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.