return to home page

XVII.C.1.

Calculated Ionization Energy for P2 (Phosphorus diatomic)

Experimental Ionization Energy is 10.53 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 PM3  
PM6  
composite CBS-Q 10.531
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 5.897 9.708 9.477 9.598 10.208 9.396 9.398 9.413 9.413 9.205 9.309 9.272 9.199 9.199 9.262 9.207 9.202
density functional LSDA 8.047 5.847 11.245 11.218 11.145 11.145 11.168 11.209 11.209 11.051   11.069 11.103   11.094    
SVWN   11.336         11.168                    
BLYP 7.029 10.324 10.239 10.236 10.160 10.160 10.206 10.243 10.243 10.071   10.074 10.117        
B1B95 7.389 5.492 10.508 10.510 10.389 10.416 10.431 10.449 10.449 10.298   10.335 10.287   10.320    
B3LYP 7.234 10.584 10.468 10.482 10.384 10.384 10.414 10.445 10.445 10.278 10.366 10.295 10.313 10.316 10.333 10.325 10.321
B3LYPultrafine         10.384                        
B3PW91 7.400 10.734 10.599 10.597 10.490 10.490 10.497 10.520 10.520 10.365   10.412 10.388        
mPW1PW91 7.369 10.694 10.577 10.588 10.445 10.445 10.455 10.477 10.504 10.341   10.360 10.333        
M06-2X         10.477                        
PBEPBE 7.316 10.612 10.505 10.503 10.417 10.417 10.442 10.469 10.469 10.306   10.330 10.334        
Moller Plesset perturbation MP2FC 6.665 10.272 10.399 10.256 10.339 10.339 10.360 10.382 10.382 10.533 10.359 10.367 10.578 10.672 10.494 10.633 10.701
MP2FU   10.269     10.342 10.342 10.362 10.382 10.382     10.373 10.586 10.674      
MP3         10.015                        
MP4         10.173                        
B2PLYP         10.339   10.364                    
Configuration interaction CID         9.907     9.942                  
CISD         9.911                        
Quadratic configuration interaction QCISD   10.055     10.049 10.049 10.064 10.088 10.088     10.054          
QCISD(T)         10.107                        
Coupled Cluster CCD         10.035     10.070       10.041          
CCSD(T)         10.102             10.125 10.374   10.249 10.425  
CCSD(T)=FULL         10.102                        
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 9.581 9.229 9.541 9.244 9.699 9.638
density functional B3LYP 10.428 10.242 10.369 10.213 10.508 10.528
Moller Plesset perturbation MP2FC 10.152 10.301 10.190 10.342 10.200 10.236
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.