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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 PM3  
PM6  
composite G1 6.190
G2MP2 6.208
G2 6.173
G3B3 6.196
G3MP2 6.265
G4 6.065

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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ
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 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 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          
M06-2X     6.314                        
PBEPBE 5.298 6.113 6.068 6.111 6.079 6.079 6.078 6.083 6.083 6.077     6.076    
PBE1PBE         6.003                    
TPSSh         5.978   5.978     5.979         5.964
wB97X-D     6.017   6.074   6.074   6.072     6.061   6.074 6.058
B97D3   6.576     6.549   6.549   6.543   6.457 6.533     6.537
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ
Moller Plesset perturbation MP2 4.441 5.499 5.595 5.511 5.659 5.659 5.660 5.779 5.779 5.796   5.520 5.623    
MP2=FULL 4.445 5.504 5.631 5.511 5.659 5.659 5.660 5.782 5.782 5.796          
MP3             5.812                
MP3=FULL         5.812   5.812                
MP4   5.782     5.871       5.955            
B2PLYP                             5.954
Configuration interaction CID   5.830     5.858                    
CISD   5.831     5.865                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ
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         5.884                    
CCSD(T)         5.897                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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 MP2         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.