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XVII.C.1.

Calculated Ionization Energy for Ne2 (Neon dimer)

Experimental Ionization Energy is 20.33 ± 0.08 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 20.306
G3 20.304
G3B3 20.295
G4 20.203
CBS-Q 20.319

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 12.783 18.500 18.500   19.314 19.314 19.740 19.624 19.624 19.183 19.723 19.438 19.590 19.563 19.713 19.595 19.556
density functional LSDA 10.531 16.937 16.937 18.377 18.295 18.295 19.271 18.898 18.898 18.246   18.408 19.044   19.234 19.219  
BLYP 9.953 16.147 16.147   17.486 17.486 18.588 18.063 18.063 17.428     18.265        
B1B95 11.406     18.578 18.487 18.487 19.296 18.958 18.958 18.410   18.601 19.067   19.271 19.203  
B3LYP 10.996 17.098 17.098 18.417 18.340 18.340 19.254 18.855 18.855 18.267 19.196 18.446 19.000 19.099 19.228 19.184 19.160
B3LYPultrafine         18.337                     19.188  
B3PW91 11.242 17.345 17.345 18.543 18.451 18.451 19.254 18.920 18.920 18.357   18.563 19.030        
mPW1PW91 11.362 17.414 17.414 18.601 18.513 18.513 19.302 18.963 18.963 18.422   18.621 19.066   19.280 19.206  
M06-2X 11.864 18.009 18.009 19.100 18.990 18.990 19.697 19.504 19.504 18.908   19.089 19.698   19.665 19.772  
PBEPBE 10.137 16.342 16.342 17.653 17.592 17.592 18.587 18.109 18.109 17.524   17.692 18.293   18.563 18.534  
HSEh1PBE 11.198 17.275 17.275 18.488 18.401 18.401 19.193 18.853 18.853 18.315   18.506 18.973   19.167 19.116  
TPSSh         18.015   18.847           18.623        
Moller Plesset perturbation MP2   18.384 18.384 19.558 19.505 19.505 20.167 19.900 19.900 19.535 20.151 19.624 20.164 20.305 20.238 20.292 20.343
MP2=FULL   18.385 18.385 19.559 19.505 19.505 20.166 19.907 19.907 19.534   19.626 20.168 20.320 20.238 20.285 20.355
MP3         19.497                        
MP3=FULL         19.496   20.065                    
MP4   18.417     19.449       19.784       20.015        
Configuration interaction CID         19.494     19.867                  
CISD         19.449     19.817                  
Quadratic configuration interaction QCISD         19.454 19.454 20.050 19.810 19.810 19.466   19.567 20.035   20.109 20.127  
QCISD(T)         19.435             19.537 20.001        
Coupled Cluster CCD   18.473 18.473 19.603 19.512 19.512 20.092 19.881 19.881 19.535   19.637 20.108   20.166 20.190  
CCSD         19.455             19.573 20.041        
CCSD(T)         19.435             19.539 20.003 20.130 20.082 20.105 20.155
CCSD(T)=FULL         19.434             19.540 20.005 20.144 20.081   20.165

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 19.913   19.824   19.790 19.785
density functional B3LYP 19.050   19.042   18.933 18.921
Moller Plesset perturbation MP2 20.098   20.060   19.981 19.977
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.