National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for CP (Carbon monophosphide)

Please note! These calculated electron affinity 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.
Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite CBS-Q 2.752

Electron Affinities 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 -3.267 0.412   0.551 0.723 0.723 1.206 1.078 1.078 0.756 1.076 0.769 0.973 1.100 1.275 1.205 1.196
density functional LSDA -2.404 5.417 2.627 2.981 2.873 2.873 3.516 3.247 3.247 2.913   2.903 3.216   3.540    
SVWN   2.820     2.873   3.516       3.383            
BLYP -3.156 2.022 1.853 2.195 2.095 2.095 2.810 2.491 2.491 2.140   2.103 2.434        
B1B95 -2.912 4.632 2.021 2.387 2.287 2.245 2.805 2.558 2.558 2.265   2.276 2.543   2.875    
B3LYP -1.815 2.296 2.099 2.463 2.345 2.345 2.973 2.705 2.705 2.372 2.815 2.360 2.646   2.993 2.936  
B3LYPultrafine         2.345                     2.936  
B3PW91 -1.678   2.171   2.380 2.380 2.905 2.688 2.688 2.385   2.411 2.634        
mPW1PW91 -1.718 2.381 2.137 2.481 2.374 2.374 2.898 2.675 2.651 2.347   2.403 2.614        
M06-2X     2.357   2.357                        
PBEPBE -3.006 2.220 2.031 2.362 2.246 2.246 2.876 2.588 2.588 2.266   2.263 2.533        
PBE1PBE         2.327                        
HSEh1PBE   2.309     2.308   2.853           2.561        
TPSSh         2.288   2.812     2.278     2.527        
wB97X-D     2.192   2.421       2.730       2.674     2.923  
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 -2.258 2.584 2.370 2.849 2.854 2.854 3.525 3.199 3.199 2.649 3.413 3.057 3.566   3.858 3.939  
MP2=FULL   2.590     2.849 2.849 3.521 3.201 3.201     3.059          
MP3         2.440                        
MP3=FULL         2.287   2.886                    
MP4         2.819               3.515        
B2PLYP         2.270               2.673        
Configuration interaction CID         2.168     2.505                  
CISD         1.937                        
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   1.301     1.801 1.801 2.429 2.166 2.166     2.059 2.445        
Coupled Cluster CCD         2.413     2.760       2.626          
CCSD(T)                         2.556        
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

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 0.840 1.026 0.865 1.056 0.552 0.655
density functional B3LYP 2.745 2.662 2.800 2.698 2.461 2.544
Moller Plesset perturbation MP2 3.099 3.311 3.317 3.427 2.824 3.005
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.