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Calculated Ionization Energy for GaH (Gallium monohydride)

20 09 09 14 00
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 8.534
G4 8.571
CBS-Q 8.548

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-pVDZ daug-cc-pVTZ
hartree fock HF 2.388 7.102 7.368 7.296 7.382 7.370 7.374 7.373 7.362 7.350 7.360 7.362 7.362 7.359 7.359 7.361 7.359 7.359 7.360 7.359
density functional LSDA 6.620   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      
BLYP 5.758 8.004 8.306 8.185 8.321 8.311 8.317 8.354 8.343 8.296 8.343 8.326 8.295 8.342   8.320 8.346   8.321 8.344
B1B95 5.241 8.276 8.276 8.185 8.306 8.306 8.296 8.318 8.305 8.275 8.303 8.292 8.283 8.303   8.293 8.303   8.294 8.302
B3LYP 5.376 8.162 8.464 8.352 8.476 8.464 8.468 8.496 8.484 8.449 8.483 8.473 8.452 8.485 8.473 8.468 8.486 8.474 8.468 8.485
B3LYPultrafine   8.162     8.476 8.464 8.468 8.496   8.449 8.483 8.473 8.452 8.485   8.468 8.486   8.468 8.485
B3PW91 5.424 8.077 8.407 8.286 8.416 8.402 8.405 8.429 8.415 8.376 8.412 8.405 8.394 8.418   8.400 8.418   8.400 8.416
mPW1PW91 5.253 8.033 8.357 8.234 8.363 8.349 8.353 8.377 8.362 8.325 8.360 8.351 8.341 8.366   8.348 8.367   8.348 8.365
M06-2X 4.817 8.027 8.336 8.194 8.242 8.228 8.232 8.243 8.224 8.216 8.228 8.251 8.213 8.241   8.218 8.242   8.217 8.241
PBEPBE 6.086 8.037 8.353 8.215 8.356 8.342 8.347 8.381 8.366 8.320 8.364 8.353 8.335 8.367   8.351 8.369   8.351 8.367
PBEPBEultrafine   8.037     8.356 8.342 8.347 8.381   8.320 8.364 8.353 8.335 8.367   8.351 8.369   8.351 8.367
PBE1PBE 5.222 8.330 8.330 8.210 8.334 8.334 8.322 8.345 8.330 8.296 8.327 8.321 8.312 8.332   8.319 8.332   8.319 8.331
HSEh1PBE 5.209 8.026 8.345 8.235 8.365 8.351 8.354 8.377 8.363 8.330 8.361 8.355 8.343 8.367   8.351 8.367   8.351 8.366
TPSSh 5.593 7.993 8.312 8.178 8.318 8.305 8.308 8.325 8.312 8.273 8.310 8.301 8.293 8.319 8.298 8.298 8.320 8.299 8.298 8.318
wB97X-D 7.413 8.104 8.506 8.424 8.554 8.543 8.546 8.554 8.544 8.517 8.542 8.531 8.513 8.549 8.540 8.521 8.550 8.542 8.522 8.548
B97D3   8.206 8.458 8.400 8.492 8.479 8.484 8.501 8.489 8.450 8.484 8.473 8.460 8.488 8.465 8.473 8.488 8.466 8.473 8.485
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-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.674 7.423 7.970 7.621 7.910 7.963 7.967 7.945 8.026 8.042 8.119 8.113 8.050 8.239 8.327 8.092 8.259 8.338 8.094 8.262
MP2=FULL 2.724 7.424 7.974 7.629 7.957 8.009 8.013 8.048 8.129 8.143 8.252 8.116 8.053 8.239 8.322 8.094 8.256 8.327 8.095 8.260
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      
B2PLYP   7.871 8.250 8.063 8.235 8.246 8.250 8.253 8.273 8.263 8.302 8.301 8.268 8.351   8.295 8.359   8.294 8.359
B2PLYP=FULL 4.784 7.873 8.251 8.064 8.253 8.264 8.268 8.292 8.313 8.299 8.350 8.301 8.269 8.352   8.294 8.360   8.295 8.360
B2PLYP=FULLultrafine 4.784 7.873 8.251 8.064 8.253 8.264 8.268 8.292 8.313 8.299 8.350 8.301 8.269 8.352   8.294 8.360   8.295 8.360
Configuration interaction CID   7.475 8.065 7.682 8.043     8.071     8.244   8.166 8.263         8.212 8.274
CISD   7.450 8.040 7.657 8.015     8.041     8.214   8.140 8.246         8.185 8.257
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-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   7.480 8.093 7.688 8.054 8.128 8.131 8.082 8.191 8.198 8.271 8.239 8.203 8.358   8.254 8.371   8.255 8.373
QCISD(T)         8.068     8.100     8.294 8.269 8.225 8.400   8.279 8.415   8.281 8.417
QCISD(T)=FULL         8.096   8.176       8.386   8.225 8.395 8.442 8.279 8.409 8.444 8.282 8.411
Coupled Cluster CCD   7.504 8.116 7.711 8.080 8.151 8.155 8.110 8.219 8.219 8.301 8.257 8.228 8.374   8.280 8.387   8.282 8.389
CCSD         8.055 8.129 8.132 8.082 8.193 8.199 8.273 8.239 8.204 8.356 8.402 8.255 8.370 8.406 8.256 8.371
CCSD=FULL         8.077         8.263 8.339 8.223 8.203 8.347 8.387 8.253 8.359 8.388 8.254 8.361
CCSD(T)         8.069 8.142 8.145 8.101 8.210 8.218 8.295 8.269 8.226 8.399 8.451 8.280 8.414 8.456 8.282 8.416
CCSD(T)=FULL         8.096           8.385 8.257 8.226 8.393 8.440 8.280 8.407 8.443 8.282 8.409
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-pVDZ 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 7.290   7.342   7.419 7.368 7.387   7.364
ROHF             7.620    
density functional LSDA             9.008    
BLYP             8.312   8.327
B1B95             8.284   8.291
B3LYP 8.386   8.447   8.427 8.408 8.470   8.473
B3LYPultrafine             8.470   8.473
B3PW91             8.402   8.402
mPW1PW91             8.352   8.348
M06-2X             8.233   8.254
PBEPBE             8.334   8.351
PBEPBEultrafine             8.334   8.351
PBE1PBE             8.317   8.319
HSEh1PBE             8.350   8.353
TPSSh             8.290   8.297
wB97X-D 8.460   8.511   8.484 8.471 8.533   8.531
B97D3             8.469   8.468
Moller Plesset perturbation MP2 7.867   7.928   7.720 7.660 8.280   8.262
MP2=FULL             8.280   8.265
ROMP2             8.298    
MP3             8.393    
MP3=FULL             8.385    
MP4             8.459    
MP4=FULL             8.462    
B2PLYP             8.355   8.350
B2PLYP=FULL             8.357   8.350
B2PLYP=FULLultrafine             8.357   8.350
Configuration interaction CID             8.297   8.234
CISD             8.278   8.222
Quadratic configuration interaction QCISD             8.385   8.367
QCISD(T)             8.427   8.408
QCISD(T)=FULL             8.426   8.395
Coupled Cluster CCD             8.403   8.382
CCSD             8.383   8.366
CCSD=FULL             8.378   8.350
CCSD(T)             8.426   8.407
CCSD(T)=FULL             8.424   8.396
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.