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Calculated Ionization Energy for GaF (Gallium monofluoride)

Experimental Ionization Energy is 10.7 ± 0.6 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 PM3  
PM6  
composite G2 10.375
G3 10.661
G3B3 10.672
G4 10.661
CBS-Q 10.628

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 3.298 8.746 9.194 9.252 9.144 9.144 9.273 9.303 9.303 9.097 9.299 9.321 9.216 9.192 9.311 9.222 9.196
density functional LSDA 7.031 11.004 11.004 10.852 10.998 10.998 11.199 11.198 11.198 11.023 11.231 11.128 11.173   11.261 11.209  
SVWN   10.322     10.998 10.998 11.199 11.198 11.198 11.023   11.128 11.173   11.261 11.209  
BLYP 6.010 9.644 10.269 10.094 10.258 10.258 10.499 10.448 10.448 10.301 10.510 10.357 10.452        
B1B95 5.711 10.189 10.189 10.119 10.200 10.200   10.380 10.380 10.204 10.403 10.337 10.340   10.440 10.370  
B3LYP 5.849 9.839 10.429 10.303 10.416 10.416 10.628 10.599 10.599 10.440 10.646 10.532 10.585 10.576 10.684 10.631 10.592
B3LYPultrafine         10.415             10.531 10.584   10.682 10.630  
B3PW91 5.899 9.668 10.283 10.180 10.278 10.278 10.461 10.465 10.465 10.277 10.487 10.414 10.428     10.458  
mPW1PW91 5.774 9.649 10.245 10.143 10.226 10.226 10.406 10.410 10.410 10.224 10.429 10.367 10.370   10.465 10.400  
M06-2X 5.398 9.789 222.865 10.147 10.130 10.130 10.298 10.288 10.288 10.130 10.380 10.248 10.311   10.330 10.334  
PBEPBE 6.187 9.636 10.260 10.085 10.231 10.231 10.446 10.419 10.419 10.258 10.464 10.352 10.403   10.511 10.455  
PBEPBEultrafine         10.230             10.351 10.401   10.509 10.453  
PBE1PBE 5.741 10.234 10.234 10.121 10.200 10.200 10.382 10.379 10.379 10.203 10.406 10.339 10.342   10.439 10.374  
HSEh1PBE 5.733 9.660 10.256 10.158 10.252 10.252   10.431 10.431 10.257 10.461 10.388 10.397   10.492 10.429  
TPSSh                   10.111              
wB97X-D     10.348   10.479   10.659   10.646   10.659 -42.322 10.614     10.641  
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 3.347 8.992 9.701 9.571 9.704 9.704 9.923 9.882 9.882 9.824 10.047 9.860 10.055 10.225 10.014 10.129 10.250
MP2=FULL 3.413 8.993 9.713 9.559 9.718 9.718 9.928 10.017 10.017 9.946 10.067 9.866 10.058 10.224 10.016 10.135 10.239
MP3         9.904   10.095                    
MP4   9.121     9.919       10.086   10.229 10.066 10.246   10.237 10.326  
MP4=FULL   9.119     9.929       10.202     10.071 10.251   10.238 10.334  
B2PLYP         10.132         10.184     10.362     10.419  
Configuration interaction CID   9.109 9.830 9.685 9.799     9.957                  
CISD   9.068 9.792 9.634 9.772     9.931                  
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   9.124 9.898 9.697 9.931 9.931 10.136 10.105 10.105 10.033 10.201 10.068 10.212   10.215 10.272  
QCISD(T)         9.938           10.226 10.075 10.248   10.239 10.320  
Coupled Cluster CCD   9.191 9.961 9.780 9.979 9.979 10.176 10.154 10.154 10.065 10.250 10.129 10.242   10.251 10.293  
CCSD         9.953         10.046 10.222 10.093 10.224 10.325 10.231 10.281 10.341
CCSD=FULL         9.953         10.115 10.209 10.094 10.214 10.305 10.226 10.271 10.313
CCSD(T)         9.947           10.235 10.086 10.253 10.372 10.245 10.323 10.393
CCSD(T)=FULL         9.953           10.229 10.089 10.247 10.357 10.243 10.318 10.371
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 9.541   9.545   9.523 9.796
density functional B3LYP 10.715   10.732   10.363 10.590
Moller Plesset perturbation MP2 10.180   10.196   9.832 10.124
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.