return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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 GeF (Germanium monofluoride)

20 09 09 14 00
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
composite G2 7.383
G3 7.526
G3B3 7.535
G4 7.532
CBS-Q 7.542

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 daug-cc-pVTZ
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 7.131
density functional BLYP 3.952 6.729 7.016 7.227 7.156 7.156 7.426 7.296 7.296 7.152   7.351 7.203 7.283   7.413 7.361    
B1B95 4.158   7.143 7.422 7.276 7.276 7.483 7.379 7.379 7.235   7.400 7.328 7.323     7.371    
B3LYP 4.176 7.018 7.283 7.532 7.414 7.414 7.649 7.536 7.536 7.390   7.578 7.469 7.505 7.526 7.626 7.565 7.548  
B3LYPultrafine   7.016     7.415 7.415 7.651 7.536       7.579 7.470 7.503   7.627 7.564    
B3PW91 4.282 7.083 7.349 7.593 7.472 7.472 7.679 7.580 7.580 7.430   7.605 7.522 7.534   7.643 7.582    
mPW1PW91 4.277 7.095 7.358 7.606 7.480 7.480 7.687 7.586 7.586 7.432   7.601 7.531 7.535   7.646 7.583    
M06-2X 4.235 7.120 7.281 7.638 7.410 7.410 7.604 7.523 7.523 7.362 7.511 7.541 7.467 7.463   7.547 7.504    
PBEPBE 4.143 6.889 7.172 7.379 7.306 7.306 7.550 7.426 7.426 7.285   7.467 7.350 7.396   7.525 7.465    
PBEPBEultrafine   6.887     7.308 7.308 7.552 7.425       7.470 7.353 7.395   7.527 7.464    
PBE1PBE 4.224   7.319 7.570 7.441 7.441 7.649 7.545 7.545 7.398   7.568 7.495 7.494   7.611 7.544    
HSEh1PBE 4.217 7.057 7.317 7.562 7.436 7.436 7.646 7.540 7.540 7.394   7.565 7.487 7.494   7.608 7.544    
TPSSh 4.237 7.028 7.310 7.501 7.412 7.412 7.620 7.515 7.515 7.361   7.535 7.449 7.477 7.489 7.574 7.528 7.509  
wB97X-D 4.194 6.974 7.221 7.484 7.339 7.339 7.543 7.432 7.432 7.294   7.449 7.377 7.380 7.392 7.498 7.423 7.406  
B97D3 4.074 6.892 7.180 7.397 7.292 7.292 7.507 7.393 7.393 7.257 7.435 7.414 7.322 7.368 7.387 7.470 7.427 7.412  
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 daug-cc-pVTZ
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 7.340 7.301 7.363 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 7.303 7.296 7.342 7.317  
MP3         7.164                            
MP3=FULL         7.163   7.370                        
MP4   6.279     7.050       7.138         7.309          
B2PLYP 3.700 6.748 7.091 7.273 7.232 7.232 7.468 7.338 7.338 7.234   7.408 7.292 7.368   7.458 7.439    
B2PLYP=FULL 3.698 6.747 7.091 7.272 7.239 7.239 7.474 7.361 7.361 7.248   7.404 7.292 7.365   7.456 7.433    
B2PLYP=FULLultrafine 3.697 6.745 7.089 7.274   7.240 7.474 7.360 7.360 7.248   7.405       7.457      
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 7.430    
QCISD(T)         7.114     7.198       7.281 7.162 7.353   7.357 7.440    
QCISD(T)=FULL         7.117   7.343           7.159 7.337 7.388 7.352 7.417 7.403  
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         7.205   7.314 7.202 7.365 7.422 7.369 7.438 7.438  
CCSD=FULL         7.145         7.218   7.297 7.199 7.348 7.388 7.363 7.415 7.398  
CCSD(T)         7.122 7.122 7.352 7.208 7.208 7.201   7.289 7.171 7.358 7.424 7.362 7.443 7.446  
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 7.686   7.685   7.559 7.571     7.106
density functional B3LYP 7.941   7.951   7.847 7.858     7.523
PBEPBE                 7.417
wB97X-D 7.899   7.911   7.847 7.833      
Moller Plesset perturbation MP2 7.342   7.348   7.217 7.219     7.312
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.