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Calculated Ionization Energy for Sc (Scandium atom)

20 09 09 14 00
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) 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 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 5.362
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    
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 6.200       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 6.776 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 6.283 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   6.508 6.511   6.503     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) 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 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     5.772 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) 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   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) 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 5.381   5.381   5.625 5.430     5.366
density functional B3LYP 6.497   6.497   6.494 6.602     6.466
PBEPBE                 6.295
Moller Plesset perturbation MP2 5.957   5.957   6.045 6.096     6.069
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.