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Calculated Ionization Energy for ScH (Scandium 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 PM6  
composite G2 6.481
CBS-Q 6.421

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 4.061 5.269 5.269 5.266 5.234 5.244 5.305 5.188 5.193 5.236 5.267 5.238 5.264 5.231 5.264
density functional LSDA 5.928 6.928 6.928 6.834 6.834 6.833 6.834 6.842 6.834 6.833 6.775 6.775 6.797 6.765 6.796
SVWN   6.928     6.834 6.833 6.834 6.842 6.834 6.833   6.775 6.797 6.765 6.796
BLYP 5.233     6.211 6.209 6.210 6.200 6.225 6.219 6.205 6.142 6.136 6.163    
B1B95 5.240 6.214 6.214 6.236 6.231 6.231 6.120 6.237 6.225 6.224 6.236 5.840 6.237   6.235
B3LYP 5.375 6.441 6.441 6.472 6.466 6.462 6.512 6.477 6.466 6.457 6.483 6.491 6.487 6.476 6.487
B3LYPultrafine   6.441     6.466 6.462 6.513 6.477     6.483 6.491 6.487 6.476 6.487
B3PW91 5.351 6.287 6.287 6.330 6.324 6.321 6.364 6.329 6.317 6.316 6.335 6.337 6.336    
mPW1PW91 5.294 6.242 6.242 6.278 6.271 6.268 6.311 6.276 6.265 6.264 6.282 6.281 6.279 6.267 6.278
M06-2X 5.246 6.489 105.894 6.462 6.461 6.460 6.506 6.448 6.438 6.452 6.453 6.451 6.450 6.439 6.447
PBEPBE 5.296 6.263 6.263 6.175 6.173 6.175 6.164 6.178 6.172 6.171 6.098 6.082 6.113 6.077 6.113
PBEPBEultrafine   6.263     6.173 6.175 6.164 6.178     6.098 6.082 6.113 6.077 6.113
PBE1PBE 5.258 6.261 6.261 6.293 6.287 6.287 6.328 6.289 6.278 6.279 6.295 6.297 6.296 6.283 6.295
HSEh1PBE 5.283 6.273 6.273 6.310 6.304 6.301   6.311 6.299 6.297 6.315 6.317 6.314 6.303 6.314
TPSSh   6.243 6.243 6.270 6.262 6.260 6.307 6.265   6.256 6.279 6.278 6.282 6.264 6.282
wB97X-D     6.129   6.008   6.012   5.993   5.948 4.354 5.960   6.410
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 4.646 5.804 5.804 5.872 5.857 5.897 6.009 5.601 5.636 5.927 5.974 6.022 6.096 6.018 6.111
MP2=FULL 4.729 6.142 6.142 6.275 6.162 6.195 6.323 5.910 5.937 6.199 6.388 6.400 6.424 6.221 6.437
MP3         6.060   6.222       6.191 6.237 6.273    
MP3=FULL         6.254   6.408       6.461 6.489 6.447    
MP4   6.101     6.161       5.756   6.280 6.321 6.353 6.315 6.357
MP4=FULL   6.319     6.346       5.987     6.549 6.562 6.364 6.561
B2PLYP 5.104 6.172 6.172 6.208 6.203 6.211 6.278 6.116 6.116 6.218 6.244 6.271 6.290 6.262 6.294
B2PLYP=FULL 5.126 6.257 6.257 6.313 6.298 6.305 6.381 6.216 6.216 6.310 6.366 6.383 6.406 6.322 6.412
Configuration interaction CID   6.098 6.098 6.175 6.144     5.699              
CISD   6.064 6.064 6.141 6.117     5.681              
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   6.126 6.126 6.208 6.184 6.215 6.320 5.709 5.744 6.222 6.271 6.313 6.340 6.305 6.343
QCISD(T)         6.213           6.303 6.354 6.389 6.349 6.395
QCISD(T)=FULL         6.344   6.490         6.528 6.541 6.347 6.545
Coupled Cluster CCD   6.152 6.152 6.234 6.204 6.241 6.348 5.721 5.762 6.245 6.306 6.346 6.371 6.338 6.374
CCSD         6.182           6.268 6.311 6.337 6.304  
CCSD=FULL         6.249           6.400 6.432 6.412 6.253 6.413
CCSD(T)         6.213           6.302 6.353 6.388 6.349 6.394
CCSD(T)=FULL         6.345           6.491 6.529 6.542 6.349 6.546
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 aug-cc-pVDZ aug-cc-pVTZ

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 5.337   5.334   5.230 5.375
density functional B3LYP 6.532   6.527   6.031 6.563
Moller Plesset perturbation MP2 5.984   5.983   5.770 6.112
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.