National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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
G4 5.408

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) 6-311+G(3df,2pd) 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 5.347 5.329 5.334 5.339 5.339 5.328 5.339 5.338 5.342 5.342 5.342 5.343 5.342 5.342 5.342
ROHF   5.290 5.290 5.327 5.329 5.329 5.334 5.338 5.338         5.342 5.342 5.342 5.342 5.342 5.342
density functional LSDA 5.456 5.804 5.804 5.859 5.862 5.862 5.866 5.868 5.868 5.875 5.869 5.869 5.880 5.858 5.876 5.879 5.858 5.876 5.879
SVWN 5.456 5.804 5.804 5.859 5.862 5.862 5.866 5.868 5.868 5.875 5.869 5.869 5.880 5.858 5.876 5.879 5.858 5.876 5.879
BLYP 5.168 5.494 5.494 5.515 5.518 5.518 5.524 5.515 5.515 5.527 5.516 5.516 5.528 5.512 5.523 5.526 5.512 5.524 5.526
B1B95 5.080 5.420 5.420 5.454 5.465 5.465 5.469 5.450 5.450 5.459 5.446 5.451 5.469 5.462 5.465 5.462 5.466 5.466 5.463
B3LYP 5.264 5.587 5.587 5.616 5.618 5.618 5.622 5.616 5.616 5.623 5.617 5.617 5.626 5.614 5.623 5.625 5.614 5.623 5.625
B3LYPultrafine 5.264 5.587 5.587 5.616 5.618 5.618 5.622 5.616 5.616 5.623 5.617 5.617 5.626 5.614 5.623 5.625 5.614 5.623 5.625
B3PW91 5.169 5.508 5.508 5.558 5.562 5.562 5.565 5.557 5.557 5.566 5.557 5.557 5.567 5.561 5.565 5.566 5.562 5.565 5.567
mPW1PW91 5.171 5.511 5.522 5.562 5.555 5.555 5.559 5.550 5.561 5.569 5.562 5.562 5.572 5.567 5.570 5.571 5.567 5.571 5.571
M06-2X 5.076 5.351 5.410 5.402 5.781 5.410 5.421 5.405 5.405 5.417 5.406 5.406 5.418 5.406 5.403 5.411 5.408 5.405 5.411
PBEPBE 5.186 5.539 5.539 5.573 5.579 5.579 5.583 5.571 5.571 5.585 5.572 5.572 5.586 5.576 5.583 5.584 5.576 5.583 5.584
PBEPBEultrafine 5.186 5.539 5.539 5.573 5.579 5.579 5.583 5.571 5.571 5.585 5.572 5.572 5.586 5.576 5.583 5.584 5.576 5.583 5.584
PBE1PBE 5.165 5.518 5.518 5.558 5.563 5.563 5.566 5.557 5.557 5.566 5.557 5.557 5.569 5.563 5.567 5.568 5.563 5.567 5.568
HSEh1PBE 5.159 5.402 5.511 5.550 5.555 5.555 5.558 5.549 5.549 5.557 5.549 5.549 5.561 5.555 5.443 5.559 5.555 5.559 5.559
TPSSh         5.490   5.493     5.494         5.494        
wB97X-D     5.308   5.368   5.372   5.358       5.376 5.372 5.371     5.371  
B97D3   5.270     5.328   5.332   5.312                 5.328  
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation HF MP2 4.900 5.290 5.290 5.327 5.329 5.329 5.334 5.339 5.339 5.328 5.339 5.339 5.342 5.342 5.342 5.343 5.342 5.342 5.343
MP2=FULL 4.901 5.293 5.293 5.330 5.331 5.331 5.337 5.349 5.349 5.330 5.352 5.352 5.343 5.344 5.351 5.364 5.344 5.351 5.364
HF ROMP2 4.900 5.290 5.290 5.327 5.329 5.329 5.334 5.338 5.338 5.328       5.342 5.342   5.342    
HF MP3         5.329                            
MP3=FULL         5.332   5.338                        
HF MP4   5.290     5.329       5.339           5.347        
MP4=FULL 4.903 5.294 5.294 5.331 5.332 5.332 5.338 5.352 5.352 5.331 5.355 5.355 5.343 5.345 5.353 5.369 5.345 5.353 5.369
B2PLYP         5.460                            
Configuration interaction HF CID   5.299 5.299 5.334 5.329     5.339                      
HF CISD   5.290 5.299 5.334 5.329     5.347                      
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction HF QCISD   5.290 5.299 5.327 5.329 5.329 5.334 5.339 5.339 5.328       5.342 5.350   5.342 5.342  
HF QCISD(T)         5.333                 5.342 5.342        
Coupled Cluster HF CCD   5.290 5.290 5.327 5.329 5.329 5.334 5.339 5.339 5.328       5.342 5.342   5.342 5.342  
HF CCSD         5.329                 5.342 5.342        
CCSD=FULL 4.903 5.294 5.294 5.331 5.332 5.332 5.338 5.352 5.352 5.331 5.355 5.355 5.343 5.345 5.352 5.369 5.345 5.353 5.369
HF 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
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) 6-311+G(3df,2pd) 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         5.327 5.327
density functional LSDA         5.844 5.866
SVWN         5.844 5.866
BLYP         5.501 5.516
B1B95         5.461 5.462
B3LYP         5.601 5.613
B3LYPultrafine         5.601 5.613
B3PW91         5.557 5.561
mPW1PW91         5.563 5.567
M06-2X         5.391 5.397
PBEPBE         5.573 5.581
PBEPBEultrafine         5.573 5.581
PBE1PBE         5.558 5.563
HSEh1PBE         5.550 5.554
Moller Plesset perturbation MP2         5.327 5.327
MP2=FULL         5.329 5.326
MP4=FULL         5.330 5.325
Coupled Cluster CCSD=FULL         5.330 5.325
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.