return to home page

XVII.C.1.

Calculated Ionization Energy for Be (Beryllium atom)

Experimental Ionization Energy is 9.32263 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 9.441
G2MP2 9.445
G2 9.413
G3 9.458
G3B3 9.471
G3MP2 9.552
CBS-Q 9.367
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 6.913 8.078 8.078 7.928 7.930 7.930 8.006 8.046 8.046 7.934 7.862 8.079 8.045 8.043 8.075 8.044 8.043
density functional LSDA 8.387 9.499 9.499 9.382 9.392 9.392 9.446 9.456 9.456 9.396   9.492 9.456   9.488 9.456  
SVWN   9.499     9.392   9.446                    
BLYP 7.997 9.047 9.047 8.919 8.920 8.920 8.986 8.978 8.978 8.925   9.028          
B1B95 7.937 8.924 8.924 8.822 8.837 8.837 8.892 8.892 8.892 8.824   8.932 8.898   8.936 8.892  
B3LYP 8.130 9.179 9.179 9.049 9.049 9.049 9.110 9.113 9.113 9.054 8.942 9.161 9.110 9.109 9.158 9.110 9.110
B3LYPultrafine         9.049                        
B3PW91 8.006 9.054 9.054 8.944 8.951 8.951 8.996 9.002 9.002 8.949   9.042 8.997        
mPW1PW91 7.978 9.022 9.032 8.917 8.912 8.912 8.963 8.972 8.983 8.919   9.020 8.977   9.016    
M06-2X         9.372                        
PBEPBE 7.991 9.044 9.044 8.940 8.948 8.948 9.003 9.002 9.002 8.942   9.043 8.995   9.040 8.995  
HSEh1PBE         8.912                        
Moller Plesset perturbation MP2FC 7.560 8.689 8.689 8.561 8.646 8.646 8.709 8.772 8.772 8.702 8.491 8.776 8.811 8.844 8.776 8.815 8.846
MP2FU 7.567 8.697 8.697 8.569 8.650 8.650 8.713 8.785 8.785 8.708   8.782 8.823 8.866 8.782 8.827 8.869
MP3         8.933                        
MP4   9.150     9.071       9.167       9.169        
B2PLYP         8.906   8.968                    
Configuration interaction CID   9.266 9.266 9.173 9.187     9.268                  
CISD   9.271 9.273 9.180 9.195     9.282                  
Quadratic configuration interaction QCISD   9.271 9.273 9.179 9.195 9.195 9.238 9.280 9.280 9.205   9.290 9.284        
QCISD(T)         9.196                        
Coupled Cluster CCD   9.264 9.264 9.172 9.187 9.187 9.224 9.268 9.268 9.197   9.278          
CCSD         9.195                        
CCSD(T)         9.196             9.289 9.284 9.295 9.286 9.284 9.295
CCSD(T)=FULL         9.191             9.289 9.284 9.302 9.286 9.285 9.303
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 8.211 8.206 8.065 8.060 8.065 5.757
density functional B3LYP 9.133 9.128 8.997 8.991 9.150 7.053
Moller Plesset perturbation MP2FC 8.833 8.931 8.718 8.815 8.676 6.519
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.