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Calculated Ionization Energy for GaF (Gallium monofluoride)

20 09 09 14 00
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
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) 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 3.298 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 9.218
ROHF   8.787 9.243 9.311 9.185 9.185 9.313 9.354 9.354     9.347 9.375 9.261 9.238 9.355 9.267 9.241  
density functional LSDA 7.031   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    
BLYP 6.009 9.641 10.270 10.091 10.255 10.255 10.495 10.448 10.448 10.298   10.505 10.354 10.451   10.556 10.516    
B1B95 5.711   10.188 10.117 10.198 10.198   10.380 10.380 10.203   10.399 10.335 10.340   10.438 10.371    
B3LYP 5.848 9.837 10.429 10.301 10.414 10.414 10.625 10.598 10.598 10.438   10.642 10.530 10.585 10.572 10.681 10.631 10.588  
B3LYPultrafine   9.840     10.415 10.415 10.626 10.598       10.646 10.531 10.584   10.682 10.630    
B3PW91 5.897 9.665 10.282 10.177 10.276 10.276 10.458 10.465 10.465 10.275   10.483 10.412 10.428   10.515 10.458    
mPW1PW91 5.772 9.646 10.245 10.140 10.224 10.224 10.404 10.410 10.410 10.222   10.425 10.365 10.370   10.462 10.400    
M06-2X 5.422 9.832 10.362 10.150 10.133 10.133 10.301 10.301 10.301 10.131 10.289 10.389 10.253 10.319   10.336 10.342    
PBEPBE 6.186 9.632 10.260 10.082 10.228 10.228 10.442 10.419 10.419 10.256   10.458 10.349 10.402   10.508 10.454    
PBEPBEultrafine   9.636     10.230 10.230 10.444 10.418       10.464 10.351 10.401   10.509 10.453    
PBE1PBE 5.740   10.234 10.118 10.198 10.198 10.380 10.379 10.379 10.201   10.402 10.337 10.342   10.437 10.374    
HSEh1PBE 5.732 9.657 10.256 10.156 10.250 10.250 10.434 10.431 10.431 10.256   10.457 10.386 10.397   10.491 10.429    
TPSSh 5.883 9.505 10.122 9.977 10.106 10.106 10.289 10.297 10.297 10.109   10.317 10.241 10.259 10.224 10.348 10.293 10.239  
wB97X-D 5.745 9.638 10.349 10.363 10.472 10.472 10.653 10.642 10.642 10.459   10.649 10.591 10.610 10.578 10.697 10.636 10.586  
B97D3                     10.539                
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 3.347 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  
ROMP2 3.354   9.708 9.572 9.716 9.716 9.934 9.896 9.896 9.840   10.059 9.861 10.063   10.018      
MP3         9.904   10.095                        
MP3=FULL         9.922   10.105                        
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 5.066 9.542 10.160 10.031 10.131 10.131 10.342 10.306 10.306 10.183   10.397 10.271 10.362   10.419 10.419    
B2PLYP=FULL 5.094 9.542 10.163 10.031 10.144 10.144 10.352 10.356 10.356 10.231   10.402 10.273 10.363   10.420 10.420    
B2PLYP=FULLultrafine 5.091 9.543 10.164 10.032   10.144 10.353 10.355 10.355 10.232   10.404       10.420      
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) 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   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     10.103       10.226 10.075 10.248   10.239 10.320    
QCISD(T)=FULL         9.945   10.146           10.078 10.244 10.355 10.237 10.316 10.369  
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 9.947   10.112       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) 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 9.541   9.545   9.523 9.796     9.206
density functional B3LYP 10.711   10.728   10.363 10.590     10.577
PBEPBE                 10.392
wB97X-D 10.767   10.784   10.444 10.693      
Moller Plesset perturbation MP2 10.180   10.196   9.832 10.124     10.118
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.