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Calculated Ionization Energy for GaH (Gallium monohydride)

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 8.415
G3 8.552
G3B3 8.536
G4 8.571
CBS-Q 8.544

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 2.388 7.102 7.368 7.296 7.382 7.370 7.374 7.373 7.362 7.350 7.362 7.362 7.359 7.359 7.361 7.359 7.359
density functional LSDA 6.620 9.001 9.001 8.860 9.014 9.002 9.005 9.040 9.026 8.979 9.014 8.998 9.030   9.009 9.029  
SVWN   8.634     9.014 9.002 9.005 9.040 9.026 8.979   8.998 9.030   9.009 9.029  
BLYP 5.756 8.002 8.304 8.184 8.322 8.312 8.317 8.355 8.344 8.296 8.327 8.296 8.343        
B1B95 5.248 8.277 8.277 8.182 8.304 8.304 8.294 8.317 8.303 8.274 8.291 8.282 8.302     8.302  
B3LYP 5.376 8.158 8.465 8.349 8.475 8.463 8.467 8.497 8.484 8.448 8.473 8.453 8.485 8.473 8.469 8.486 8.474
B3LYPultrafine         8.476             8.452 8.485   8.468 8.486  
B3PW91 5.424 8.072 8.407 8.283 8.414 8.400 8.403 8.427 8.413 8.375 8.404 8.392 8.417        
mPW1PW91 5.253 8.029 8.357 8.232 8.361 8.347 8.351 8.375 8.361 8.324 8.350 8.340 8.365   8.347 8.366  
M06-2X 4.804 8.031 206.634 8.195 8.243 8.229 8.232 8.243 8.225 8.216 8.253 8.214 8.243   8.218 8.244  
PBEPBE 5.923 8.032 8.351 8.212 8.355 8.341 8.345 8.381 8.366 8.318 8.353 8.336 8.367   8.351 8.369  
PBEPBEultrafine         8.356             8.335 8.366   8.351 8.369  
PBE1PBE 5.222 8.331 8.331 8.208 8.332 8.332 8.321 8.343 8.328 8.295 8.320 8.311 8.331   8.318 8.331  
HSEh1PBE 5.209 8.021 8.346 8.233 8.363 8.349   8.375 8.361 8.329 8.354 8.342 8.367   8.350 8.367  
TPSSh                   8.272              
wB97X-D     8.504   8.553   8.545   8.544   8.532 -44.658 8.550     8.551  
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 2.674 7.423 7.970 7.621 7.910 7.963 7.967 7.945 8.026 8.042 8.113 8.050 8.239 8.327 8.092 8.259 8.338
MP2=FULL 2.724 7.424 7.974 7.629 7.957 8.009 8.013 8.048 8.129 8.143 8.116 8.053 8.239 8.322 8.094 8.256 8.327
MP3         8.052   8.120                    
MP4   7.519     8.089       8.226   8.297 8.247 8.424   8.302 8.439  
MP4=FULL   7.518     8.127       8.320     8.249 8.426   8.303 8.439  
Configuration interaction CID   7.475 8.065 7.682 8.043     8.071                  
CISD   7.450 8.040 7.657 8.015     8.041                  
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   7.480 8.093 7.688 8.054 8.128 8.131 8.082 8.191 8.198 8.239 8.203 8.358   8.254 8.371  
QCISD(T)         8.068           8.268 8.225 8.400   8.279 8.415  
Coupled Cluster CCD   7.504 8.116 7.711 8.080 8.151 8.155 8.110 8.219 8.219 8.257 8.228 8.374   8.280 8.387  
CCSD         8.055           8.239 8.204 8.357 8.402 8.255 8.370 8.406
CCSD=FULL         8.077           8.223 8.203 8.347 8.387 8.253 8.359 8.388
CCSD(T)         8.069           8.269 8.226 8.399 8.451 8.280 8.414 8.456
CCSD(T)=FULL         8.096           8.257 8.226 8.393 8.440 8.280 8.407 8.443
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 7.290   7.342   7.419 7.368
density functional B3LYP 8.387   8.448   8.427 8.408
Moller Plesset perturbation MP2 7.867   7.928   7.720 7.660
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.