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Calculated Ionization Energy for P (Phosphorus atom)

Experimental Ionization Energy is 10.48669 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 10.439
G2MP2 10.385
G2 10.445
G3 10.464
G3B3 10.466
G3MP2 10.407
G4 10.476
CBS-Q 10.446

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 6.646 10.074 9.987 10.045 9.943 9.943 9.945 9.944 9.944 9.917   9.928 9.908 9.936 9.915 9.908 9.943 9.914 9.908
ROHF   10.133 10.141 10.106 10.106 10.106 10.134 10.104 10.104         10.113 10.110 10.097 10.117 10.116 10.095
density functional LSDA 7.750 8.971 11.070 11.039 11.008 11.039 11.030 11.073 11.073 11.043       11.033 11.064   11.043 11.066  
BLYP 6.949 10.208 10.182 10.204 10.167 10.167 10.201 10.209 10.209 10.168       10.152 10.179        
B1B95 7.389   10.429 10.421 10.388 10.388 10.405 10.404 10.404 10.385       10.381 10.385   32.803 10.390  
B3LYP 7.191 10.432 10.405 10.420 10.381 10.381 10.404 10.407 10.407 10.380   10.389 10.381 10.372 10.387 10.386 10.413 10.393 10.388
B3LYPultrafine         10.381                         10.393  
B3PW91 7.407 10.634 10.597 10.601 10.558 10.558 10.570 10.573 10.573 10.554       10.559 10.557        
mPW1PW91 7.402 10.626 10.586 10.600 10.554 10.554 10.567 10.567 10.567 10.548       10.549 10.550   10.572 10.553  
M06-2X     10.379                                
PBEPBE 7.270 10.534 10.497 10.526 10.484 10.484 10.509 10.519 10.519 10.482     10.482 10.467 10.486   10.508 10.497  
PBE1PBE         10.536                            
TPSSh         10.522   10.534     10.520         10.521        
wB97X-D     10.454   10.411   10.423   10.437     10.411   10.423 10.414     10.416  
B97D3   10.493     10.414   10.429   10.454   10.439 10.412     10.428     10.433  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 6.433 10.021 10.224 9.998 10.189 10.189 10.193 10.209 10.209 10.456   10.264 10.479 10.318 10.483 10.517 10.395 10.498 10.525
MP2=FULL 6.417 10.018 10.220 9.994 10.185 10.185 10.188 10.207 10.207 10.461       10.317 10.480 10.515 10.394 10.495 10.523
ROMP2 6.646   11.727 10.417 11.662 11.662 11.695 11.736 11.736 12.239       11.833 12.382   11.940    
MP3         10.170   10.193                        
MP3=FULL         10.162                            
MP4   9.936     10.138       10.159           10.496        
B2PLYP                             10.331        
Configuration interaction CID   9.911 10.131 9.892 10.099     10.118                      
CISD   9.911 10.125 9.894 10.091     10.111                      
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   9.912 10.134 9.896 10.100 10.100 10.105 10.122 10.122 10.392       10.241 10.416   10.324 10.430  
QCISD(T)         10.104                 10.244 10.458        
Coupled Cluster CCD   9.912 10.140 9.894 10.109 10.109 10.113 10.128 10.128 10.405       10.252 10.429   10.337 10.443  
CCSD         10.101                 10.242 10.418        
CCSD(T)         10.105                 10.245 10.459 10.495 10.340 10.477 10.501
CCSD(T)=FULL         10.098                 10.241 10.450 10.486 10.336 10.469 10.492
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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         10.174 10.036 10.063 9.938 10.244 10.043
density functional B3LYP         10.495 10.435 10.373 10.329 10.546 10.398
Moller Plesset perturbation MP2         10.068 10.401 9.995 10.327 10.117 9.987
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.