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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NF (nitrogen fluoride)

Experimental Electron Affinity is 0.49999 eV
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.
original data displayed. press to display differences
differences displayed. press to display original data

Electron Affinities in eV
Methods with predefined basis sets
semi-empirical PM3  
PM6  
composite G4 0.263
CBS-Q 0.247

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 cc-pV(T+d)Z
hartree fock HF -7.534 -2.183 -2.183 -1.259 0.877 -1.976 -1.165 -1.774 -1.774 -2.065 -1.404 -1.965 -1.668 -1.500 -1.193 -1.277 -1.297 -1.668
ROHF         -1.829                          
density functional SVWN   -1.304         0.889                      
BLYP -7.130 -1.888 -1.888 -0.676 -1.097 -1.097 0.464 -0.631 -0.631 -1.131   -1.157 -0.364         -0.364
B1B95 -6.847 -1.630 -1.630 -0.572 -1.026 -1.105 0.122 -0.744 -0.744 -1.153   -1.144 -0.467   0.190     -0.467
B3LYP -6.706 -1.500 -1.500 -0.378 -0.878 -0.878 0.456 -0.475 -0.475 -0.929 0.113 -0.926 -0.255 0.012 0.437 0.423 0.416 -0.255
B3LYPultrafine         -0.878                          
B3PW91 -6.736 -1.457 -1.457 -0.412 -0.936 -0.936 0.258 -0.567 -0.567 -0.989   -0.973 -0.386         -0.386
mPW1PW91 -6.731 -1.434 -1.464 -0.442 -0.959 -0.959 0.214 -0.610 -0.635 -1.042   -0.992 -0.436         -0.436
M06-2X         -0.944                          
PBEPBE -7.154 -1.797 -1.797 -0.656 -1.116 -1.116 0.342 -0.693 -0.693 -1.150   -1.160 -0.453         -0.453
PBE1PBE         -1.048                          
HSEh1PBE         -0.957                          
TPSSh             0.243                      
Moller Plesset perturbation MP2 -7.875 -2.092 -2.092 -0.891 -1.279 -1.279 -0.079 -1.070 -1.070 -1.139 -0.479 -1.380 -0.588 -0.201 0.030 0.140 0.196 -0.588
MP2=FULL   -2.091     -1.281 -1.281 -0.081 -1.068 -1.068     -1.378   -0.202        
MP3         -1.250                          
MP3=FULL         -1.253   -0.156                      
MP4         -1.282               -0.485          
B2PLYP         -1.074               -0.447          
Configuration interaction CID         -1.361     -1.188                    
CISD         -1.398                          
Quadratic configuration interaction QCISD   -2.164     -1.324 -1.324 -0.123 -1.114 -1.114     -1.408 -0.648         -0.648
QCISD(T)         -1.312                          
Coupled Cluster CCD         -1.250     -1.061       -1.343            
CCSD         -1.300                          
CCSD(T)         -1.301             -1.392 -0.595   0.079 0.167   -0.595
CCSD(T)=FULL         -1.304                          

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 -0.848 -1.511 -0.864 -1.493 -0.892 -0.893
density functional B3LYP 0.180 -0.287 0.233 -0.200 0.141 0.131
Moller Plesset perturbation MP2 -0.316 -0.703 -0.244 -0.602 -0.338 -0.335
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.