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XVII.C.1.

Calculated Ionization Energy for Ca (Calcium atom)

Experimental Ionization Energy is 6.11316 ± 0.00002 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 6.190
G2MP2 6.208
G2 6.173
G3MP2 6.265
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
hartree fock HF 4.014 5.118 5.108 5.128 5.122 5.122 5.122 5.119 5.119 5.119 5.119
density functional LSDA 5.937 6.133 6.615 6.670 6.638 6.638 6.638 6.648 6.648 6.635  
BLYP 5.284 6.103 6.063 6.092 6.062 6.062 6.062 6.070 6.070 6.061  
B1B95     5.885 226.304     5.908 5.911 5.911    
B3LYP 5.352   6.148 6.179 6.151 6.151 6.150 6.156 6.156 6.148 6.146
B3PW91 5.220 6.023 5.983 6.032 6.005 6.005 6.005 6.006 6.006 6.004  
mPW1PW91 5.168 6.012 5.973 6.011 5.983 5.983 5.983 5.983 5.983 5.983  
PBEPBE 5.298 6.113 6.068 6.111 6.079 6.079 6.078 6.083 6.083 6.077  
Moller Plesset perturbation MP2FC 4.441 5.499 5.595 5.511 5.659 5.659 5.660 5.779 5.779 5.796 5.520
MP2FU 4.445 5.504 5.631 5.511 5.659 5.659 5.660 5.782 5.782 5.796  
MP4   5.782     5.871       5.955    
Configuration interaction CID   5.830     5.858            
CISD   5.831     5.865            
Quadratic configuration interaction QCISD   5.831   5.816 5.884 5.884 5.885 5.935 5.935 5.927  
QCISD(T)         5.897            
Coupled Cluster CCD   5.830   5.815 5.876 5.876 5.877 5.917 5.917 5.914  
CCSD         4.711            
CCSD(T)         5.897            
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 5.295   5.295   5.311 5.153
density functional B3LYP 6.109   6.109   6.439 6.208
Moller Plesset perturbation MP2FC 5.694   5.694   5.690 5.888
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.