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Calculated Ionization Energy for Sc (Scandium atom)

Experimental Ionization Energy is 6.56144 ± 0.00006 eV
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 G1 6.456
G2MP2 6.245
G2 6.457
CBS-Q 6.418

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 4.637 5.313 5.313 5.346 5.345 5.345 5.369 5.325 5.325 5.347 5.361 5.369 5.358 5.360 5.364 5.362 5.360
ROHF   5.309 5.309 5.351 5.351 5.351 5.375 5.319 5.319   5.367 5.362 5.364 5.355 5.358 5.356 5.355
density functional LSDA 7.003 6.856 6.856 6.874 6.881 6.881 6.923 6.852 6.852 6.880 6.874 6.877 6.898   6.865 6.896  
SVWN   6.856     6.881 6.881 6.923 6.852 6.852 6.880   6.877 6.898   6.865 6.896  
BLYP 6.345 6.351 6.351 6.348 6.331 6.331 6.379 6.307 6.307 6.330 6.329 6.333 6.293        
B1B95 6.099 6.149 6.149 6.200       6.197 6.197 6.192 6.198   6.188     6.201  
B3LYP 6.418 6.447 6.447 6.502 6.501 6.501 6.495 6.478 6.478 6.500 6.454 6.447 6.442 6.459 6.440 6.465 6.459
B3LYPultrafine   6.447     6.501 6.501 6.495 6.478     6.454 6.447 6.465   6.440 6.465  
B3PW91 6.250 6.206 6.206 6.293 6.292 6.292 6.245 6.264 6.264 6.292 6.203 6.187 6.208        
mPW1PW91 6.175 6.190 6.190 6.261 6.239 6.260 6.342 6.233 6.233 6.238 6.328 6.172 6.330   6.320 6.331  
M06-2X 6.635 6.776 106.299 6.738 6.737 6.737 6.785 6.727 6.727 6.735 6.766 6.776 6.761   6.768 6.764  
PBEPBE 6.365 6.265 6.265 6.252 6.253 6.253 6.324 6.217 6.217 6.253 6.270 6.266 6.290   6.258 6.290  
PBEPBEultrafine   6.265     6.253 6.253 6.324 6.217     6.270 6.266 6.290   6.258 6.290  
PBE1PBE 6.208 6.211 6.211 6.283 6.282 6.282 6.362 6.253 6.253 6.282 6.346 6.346 6.201   6.336 6.234  
HSEh1PBE 6.230 6.213 6.213 6.287 6.286 6.286 6.292 6.217 6.217 6.286 6.253 6.238 6.217   6.232 6.255  
TPSSh   6.125 6.125 6.077 6.077 6.077 6.125 6.030   6.076 6.005 6.060 6.086   6.054 6.087  
wB97X-D     8.241   7.635   7.328   6.390   6.533 7.328 7.261     7.255  
B97D3   6.723     6.548   6.534   6.515             6.499  
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 4.642 5.772 5.772 5.862 5.886 5.885 5.984 5.515 5.515 5.926 5.933 6.020 6.065 6.082 6.012 6.076 6.089
MP2=FULL 5.514 5.922 5.922 6.050 6.059 6.087 6.209 5.689 5.689 6.134 6.164 6.245 6.314 6.334 6.054 6.330 6.342
ROMP2 5.420 5.772 5.772 5.871 5.897 5.897 5.997 5.514 5.514 5.931 5.936 6.023 6.080   6.017    
MP3         6.079   6.180       6.122 6.204 6.222        
MP3=FULL         6.185   6.303       6.260 6.329 6.357        
MP4   6.071     6.161       5.560   6.194 6.276 6.292   6.268 6.292  
MP4=FULL   6.136     6.273       5.724     6.415 6.463   6.216 6.467  
B2PLYP 6.068 6.200 6.200 6.263 6.270 6.270 6.343 6.111 6.111 6.284 6.306 6.346 6.361   6.339 6.365  
B2PLYP=FULL 6.104 6.253 6.253 6.331 6.342 6.342 6.424 6.176 6.176 6.358 6.392 6.430 6.443   6.365 6.457  
Configuration interaction CID   6.118 6.118 6.192 6.196     5.569                  
CISD   6.123 6.123 6.200 6.205     5.576                  
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   6.123 6.123 6.200 6.205 6.205 6.298 5.576 5.576 6.223 6.242 6.312 6.321   6.304 6.325  
QCISD(T)         6.216           6.256 6.334 6.352   6.326 6.355  
QCISD(T)=FULL         6.314   6.437         6.472 6.503 6.504 6.273 6.510 6.505
QCISD(TQ)             -86.225             -690.758     -520.020
QCISD(TQ)=FULL         6.320   6.445         6.481 6.509 6.507 6.282 6.514 6.508
Coupled Cluster CCD   6.118 6.118 6.192 6.196 6.196 6.284 5.569 5.569 6.212 6.225 6.292 6.302   6.285 6.303  
CCSD         6.205           6.243 6.312 6.321 6.325 6.304 6.324 6.325
CCSD=FULL         6.255           6.324 6.397 6.404 6.399 6.203 6.409 6.400
CCSD(T)         6.216           6.256 6.334 6.352 6.356 6.326 6.355 6.357
CCSD(T)=FULL         6.314           6.393 6.471 6.503 6.503 6.272 6.509 6.504
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 5.381   5.381   5.625 5.430
density functional B3LYP 6.497   6.497   6.494 6.602
Moller Plesset perturbation MP2 5.957   5.957   6.045 6.096
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.