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XVII.C.1.

Calculated Ionization Energy for Li (Lithium atom)

Experimental Ionization Energy is 5.39172 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 5.344
G2MP2 5.344
G2 5.344
G3 5.397
G3B3 5.399
G3MP2 5.394
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 4.900 5.290 5.290 5.327 5.329 5.329 5.334 5.339 5.339 5.328 5.342 5.342 5.342 5.343 5.342 5.342 5.342
ROHF   5.290 5.290   5.329 5.329 5.334 5.338                  
density functional LSDA 5.456 5.804 5.804 5.859 5.862 5.862 5.866 5.868 5.868 5.875   5.858 5.876   5.858    
SVWN   5.804     5.862   5.866                    
BLYP 5.168 5.494 5.494 5.515 5.518 5.518 5.524 5.515 5.515 5.527              
B1B95 5.080 5.420 5.420 5.454 5.465 5.465 5.469 5.450 5.450 5.459   5.462 5.465   5.466    
B3LYP 5.264 5.587 5.587 5.616 5.618 5.618 5.622 5.616 5.616 5.623 5.626 5.614 5.623 5.625 5.614 5.623 5.625
B3LYPultrafine         5.618                        
B3PW91 5.169 5.508 5.508 5.558 5.562 5.562 5.565 5.557 5.557 5.566              
mPW1PW91 5.171 5.511 5.522 5.562 5.555 5.555 5.559 5.550 5.561 5.569     5.570   5.567    
M06-2X         5.781                        
PBEPBE 5.186 5.539 5.539 5.573 5.579 5.579 5.583 5.571 5.571 5.585   5.576 5.583   5.576 5.583  
HSEh1PBE         5.555                        
Moller Plesset perturbation MP2FC 4.900 5.290 5.290 5.327 5.329 5.329 5.334 5.339 5.339 5.328 5.342 5.342 5.342 5.343 5.342 5.342  
MP2FU   5.293 5.293 5.330 5.331 5.331 5.337 5.349 5.349       5.351 5.364 5.344 5.351 5.364
MP3         5.329                        
MP4   5.290     5.329               5.347        
B2PLYP         5.460   5.465                    
Configuration interaction CID   5.299 5.299 5.334 5.329     5.339                  
CISD   5.290 5.299 5.334 5.329     5.347                  
Quadratic configuration interaction QCISD   5.290 5.299 5.327 5.329 5.329 5.334 5.339       5.342 5.350        
QCISD(T)         5.333                        
Coupled Cluster CCD   5.290 5.290 5.327 5.329 5.329 5.334 5.339       5.342          
CCSD         5.329                        
CCSD(T)         5.333             5.346 5.347 5.347 5.346 5.347 5.347
CCSD(T)=FULL         5.337             5.349 5.353 5.374 5.350 5.358 5.374
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         5.327 5.327
Moller Plesset perturbation MP2FC 5.334 5.334 5.334 5.334 5.327 5.327
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.