National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for NF3 (Nitrogen trifluoride)

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 G4 0.956

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -7.229 -0.133 -0.133 1.040 -1.193 -1.193 -0.295 -0.845 -0.845 -1.532 -0.535 -0.828 -0.953 -0.391 -0.697
density functional LSDA -6.493 -0.076 -0.076 1.354 -0.195 -0.195 1.370 0.644 0.644 -0.370   0.083 0.650 1.260  
SVWN   -0.076     -0.195   1.370       1.244        
BLYP -6.466 -0.232 -0.232 1.283 0.062 0.062 1.771 0.883 0.883 -0.085   0.330 0.980    
B1B95 -6.588 -0.387 -0.387 0.881 -0.521 -0.737 0.563 -0.102 -0.102 -0.948   -0.432 0.113 0.711 0.545
B3LYP -6.376 -0.001 -0.001 1.416 -0.077 -0.077 1.420 0.648 0.648 -0.260 1.231 0.211 0.688 1.327 1.195
B3LYPultrafine         -0.078                   1.195
B3PW91 -6.415 0.041 0.041 1.361 -0.225 -0.224 1.101 0.446 0.446 -0.422   0.082 0.428    
mPW1PW91 -6.485 0.049 -0.005 1.291 -0.309 -0.309 1.005 0.330 0.286 -0.562   0.004 0.306    
M06-2X     -0.782   -0.782                    
PBEPBE -6.574 -0.237 -0.237 1.194 -0.172 -0.172 1.409 0.588 0.588 -0.332     0.635    
PBE1PBE         -0.474                    
HSEh1PBE   -0.090     -0.419   0.930           0.225    
TPSSh         -0.073   1.299     -0.264     0.605    
wB97X-D     -0.024   -0.380   0.920   0.258   0.707 0.920 0.212   0.615
B97D3   0.147     0.122       0.828           1.349
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 aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 -8.623 -1.349 -1.349 0.250 -1.020 -1.020 0.528 -0.672 -0.672 -1.221 0.075 -0.862 -0.377 0.557 0.299
MP2=FULL   -1.351     -1.043 -1.043 0.505 -0.688 -0.688 -1.261   -0.867 -0.440   0.206
MP3         -1.030                    
MP3=FULL         -1.054   0.226                
MP4         -0.799               -0.130    
B2PLYP         -0.347               0.371    
Configuration interaction CID         -1.104                    
CISD         -1.046                    
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 aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.769     -0.654 -0.654 0.776 -0.365 -0.365 -0.903   -0.477 -0.172    
QCISD(T)         -0.572             -0.374 -0.007    
Coupled Cluster CCD         -0.993   0.343         -0.839 -0.493 0.354 0.049
CCSD         -0.732                    
CCSD(T)         -0.632                    
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 aug-cc-pVDZ aug-cc-pVTZ

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 1.483 -0.502 1.495 -0.425 1.488 1.490
density functional B3LYP 2.224 0.915 2.284 1.018 2.075 2.068
Moller Plesset perturbation MP2 1.098 0.010 1.253 0.169 1.042 1.051
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.