National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for NaLi (lithium sodium)

Experimental Ionization Energy is 5.05 ± 0.04 eV
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 4.998
G3 5.075
G3B3 5.081
G4 4.989
CBS-Q 4.944

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 cc-pV(T+d)Z
hartree fock HF 2.421 4.071 4.050 4.099 4.076 4.076 4.079 4.096 4.096 4.073 4.148 4.070 4.080 4.079 4.073 4.080 4.079 4.080
density functional LSDA 4.168 5.483 5.523 5.616 5.608 5.608 5.608 5.610 5.610 5.613   5.593 5.594   5.595     5.594
SVWN   5.533     5.608   5.608       5.626              
BLYP 3.657 5.119 5.110 5.131 5.122 5.122 5.123 5.112 5.112 5.114   5.106 5.099         5.099
B1B95 3.483 4.816 4.853   4.933 4.933           4.916            
B3LYP 3.731 5.181 5.169 5.203 5.191 5.191 5.191 5.182 5.182 5.181 5.208 5.177 5.167 5.171 5.178   5.170 5.167
B3LYPultrafine         5.191                     5.169    
B3PW91 3.530 4.953 4.940 4.999 4.984 4.984 4.984 4.981 4.981 4.978   4.971 4.966         4.966
mPW1PW91 3.517 4.988 4.974 5.003 4.986 4.986 4.987 4.985 4.985 4.978   4.973 4.968         4.968
M06-2X     5.287   5.287                          
PBEPBE 3.650 5.102 5.092 5.131 5.119 5.119 5.119 5.111 5.111 5.107   5.102 5.096         5.096
PBE1PBE         5.022                          
HSEh1PBE   5.010     5.026   5.026           5.007          
TPSSh         5.035   5.035     5.026     5.015          
wB97X-D     4.785   4.849       4.862       4.843     4.842    
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 cc-pV(T+d)Z
Moller Plesset perturbation MP2 2.832 4.480 4.367 4.512 4.470 4.555 4.570 4.583 4.583 4.564 4.434 4.610 4.661 4.647 4.523 4.631   4.661
MP2=FULL 2.872 4.484 4.510 4.515 4.579 4.579 4.581 4.624 4.624 4.712   4.578 4.675 4.766       4.675
MP3=FULL         4.731   4.732                      
MP4   4.701     4.774                          
B2PLYP         4.841               4.932          
Configuration interaction CID   4.745 4.764 4.774 4.821     4.842                    
CISD   4.753 4.769 4.782 4.825     4.846                    
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 cc-pV(T+d)Z
Quadratic configuration interaction QCISD   4.753 4.769 4.782 4.825 4.825 4.826 4.846 4.846 4.865   4.842 4.876         4.876
QCISD(T)         4.825             4.842 4.876   4.847 4.877   4.876
Coupled Cluster CCD   4.745 4.764 4.774 4.821 4.821 4.822 4.842 4.842 4.861   4.838 4.871         4.871
CCSD         4.825                          
CCSD(T)                       4.842 4.876   4.847 4.877   4.876
CCSD(T)=FULL         4.840                          
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 cc-pV(T+d)Z

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   4.016 4.129 4.098 4.023 4.104
density functional B3LYP 4.851 4.844 4.933 4.910 4.933 5.188
Moller Plesset perturbation MP2 4.358 4.464 4.610 4.448 4.390 4.560
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.