National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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XVII.C.1. (III.D.6.)

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 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) TZVP 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 9.936 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  
SVWN                     11.027            
BLYP 6.949 10.208 10.181 10.204 10.167 10.167 10.201 10.208 10.209 10.168   10.151 10.180        
B1B95 7.285 8.585 10.405 10.405 10.388 10.375 10.393 10.398 10.398 10.372   10.367 10.385   32.803 10.390  
B3LYP 7.191 10.432 10.404 10.419 10.381 10.381 10.404 10.406 10.407 10.380 10.389 10.372 10.387 10.386 10.414 10.392 10.387
B3LYPultrafine         10.381                     10.392  
B3PW91 7.407 10.633 10.595 10.601 10.558 10.558 10.570 10.572 10.573 10.553   10.558 10.557        
mPW1PW91 7.402 10.608 10.586 10.600 10.536 10.536 10.550 10.551 10.567 10.548   10.532 10.533   10.572 10.553  
M06-2X     10.326                            
PBEPBE 7.270 10.534 10.497 10.526 10.484 10.484 10.509 10.519 10.519 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       10.437       10.414     10.416  
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
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 10.318 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 8.885 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   9.935     10.137       10.159       10.495        
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) TZVP 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 10.429  
QCISD(T)         10.104             10.244 10.457        
Coupled Cluster CCD   9.912 10.140 9.893 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)         10.104             10.244 10.458 10.495 10.339 10.476 10.500
CCSD(T)=FULL         10.098             10.240 10.450 10.486 10.335 10.468 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) TZVP 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)
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 10.399
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.