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 NaO (sodium monoxide)

Experimental Ionization Energy is 7.41 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 PM3  
PM6  
composite G2 7.163
G3 7.216
G3B3 7.470
G4 9.710
CBS-Q 7.236

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   4.545 4.835 5.138 5.258 5.265 5.546 5.293 5.058 5.204   5.095 5.235 5.286 5.547 5.302 5.583 5.235
density functional LSDA   7.693 8.077 8.300 8.418 8.418 8.793 8.565 8.565 8.615   8.460 8.732   8.773 8.808   8.732
SVWN   7.488     8.418   8.483       8.654              
BLYP   7.075 7.015 7.449 7.157 7.157 7.567 7.675 7.279 7.732   7.591 7.859          
B1B95             7.414         7.171            
B3LYP   6.505 6.923 7.323 7.105 7.105 7.503 7.550 7.216 7.355   7.479 7.739 7.804 7.795 7.821    
B3LYPultrafine         7.443                     10.597    
B3PW91   6.338 6.736 7.144 7.265 7.265 7.308 7.363 7.047 7.178   7.289 7.528          
mPW1PW91   6.249 6.862 6.698 7.167 6.848 7.207 7.256 6.971 7.366   7.220 7.449         7.159
M06-2X     -30.883   6.931                          
PBEPBE 2.282 7.062 7.256 7.439 7.538 7.538 7.893 7.649 7.263 7.710   7.261 7.820         7.466
PBE1PBE         7.215                          
HSEh1PBE   6.278     7.195   7.239           7.464          
TPSSh         7.165   7.172     7.365     7.399          
wB97X-D     6.962   7.189       7.246       7.404     7.477    
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   5.634 5.949 6.336 6.411 6.417 7.107 6.697 6.457 6.895   6.470 6.964   7.199 7.376   6.964
MP2=FULL   5.638 5.959 6.339 6.714 6.714 7.138 6.734 6.486 7.163   6.659 7.222          
MP3         6.262                          
MP3=FULL         6.634   7.017                      
MP4   5.717     6.340       6.647       7.416          
B2PLYP         6.793               7.488          
Configuration interaction CID   5.455 5.781 6.174 6.164     6.183                    
CISD   5.553 5.864 6.229 6.189     6.463                    
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   5.338 5.977 6.345 6.308 6.597 6.732 6.338 6.593 6.975   6.557 7.028         7.028
QCISD(T)         6.332             6.586 7.115   7.131      
Coupled Cluster CCD   5.506 5.834 6.240 6.253 6.528 6.914 6.275 6.518 6.921   6.475 6.973   6.998 7.141    
CCSD         6.284                          
CCSD(T)                       6.576 7.106 7.302 7.120     7.106
CCSD(T)=FULL         6.628                 7.356        
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 5.182 5.251 5.299 5.387 5.227 5.282
density functional B3LYP 7.123 7.192 7.204 7.293 7.267 7.480
Moller Plesset perturbation MP2 6.417 6.712 6.580 6.866 6.505 6.559
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.