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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 NCl (nitrogen monochloride)

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 AM1  
PM3  
PM6  
composite G2 0.687
G3 0.659
G3B3 0.612
G4 0.673
CBS-Q 0.725

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 -4.711 -1.035 -0.973 -0.761 -0.949 -0.949 -0.513 -0.737 -0.737 -1.044 -0.659 -0.994 -0.859 -0.751 -0.500 -0.585 -0.610 -0.886
ROHF -4.553 -0.369 -0.803 0.054 -0.793 -0.793 -0.357 -0.571 -0.571 -0.877   -0.837 -0.684 -0.575 -0.339 -0.417 -0.439  
density functional LSDA -3.853 0.139 -0.166 0.757 0.304 0.304 1.214 0.688 0.688 0.316   0.189 0.763 0.964 1.293 1.288 1.281  
SVWN   0.139         1.214       0.990              
BLYP -4.177 -0.374 -0.648 0.223 -0.244 -0.244 0.712 0.171 0.171 -0.267   -0.369 0.173          
B1B95 -3.975 -0.518 -0.518 0.343 -0.224 -0.224 0.511 0.079 0.079 -0.249   -0.315 0.083 0.257 0.558 0.526 0.512  
B3LYP -3.812 -0.005 -0.327 0.546 -0.004 -0.004 0.799 0.352 0.352 -0.041 0.580 -0.110 0.340 0.520 0.840 0.810 0.795 0.318
B3LYPultrafine         -0.004                     0.811    
B3PW91 -3.859 0.003 -0.330 0.512 -0.039 -0.039 0.666 0.258 0.258 -0.068   -0.126 0.266          
mPW1PW91 -3.868 -0.001 -0.346 0.499 -0.072 -0.072 0.624 0.211 0.211 -0.104   -0.156 0.216          
M06-2X     -0.007   -0.007                          
PBEPBE -4.213 -0.307 -0.602 0.259 -0.220 -0.220 0.664 0.131 0.131 -0.227   -0.326 0.164 0.362     0.700  
PBE1PBE         -0.120                          
HSEh1PBE   2.155     -0.061   0.656           0.242          
TPSSh         -0.074   0.631     -0.115     0.217          
wB97X-D     -0.309   -0.029       0.251       0.249     0.662    
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
Moller Plesset perturbation MP2   -0.473 -0.861 0.117 -0.470 -0.470 0.280 -0.233 -0.233 -0.160 0.054 -0.519 0.146   0.586 0.722    
MP2=FULL   -0.470 -0.860 0.119 -0.475 -0.475 0.277 -0.236 -0.236 -0.178   -0.520 0.136     0.710   0.124
ROMP2 -4.553 -0.403 -0.860 0.012 -0.857 -0.857 -0.407 -0.644 -0.644 -0.923   -0.898 -0.721 -0.601 -0.378 -0.445 -0.464  
MP3         -0.486                          
MP3=FULL         -0.492   0.202                      
MP4   -0.471     -0.519       -0.266       0.107          
B2PLYP         -0.227               0.185          
Configuration interaction CID   -0.450 -0.863 0.112 -0.572     -0.352                    
CISD   -0.594 -0.915 -0.013 -0.613     -0.387                    
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
Quadratic configuration interaction QCISD   -0.670 -0.935 -0.065 -0.579 -0.579 0.159 -0.336 -0.336 -0.286   -0.618 -0.007          
QCISD(T)         -0.577             -0.625 0.027   0.511 0.621    
Coupled Cluster CCD   -0.430 -0.829 0.152 -0.483 -0.483 0.206 -0.252 -0.252 -0.181   -0.525 0.090   0.486 0.591    
CCSD         -0.555                          
CCSD(T)                       -0.610 0.041   0.518 0.629    
CCSD(T)=FULL         -0.569                          
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

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 -0.588 -0.753 -0.587 -0.722 -0.731 -0.793
density functional B3LYP 0.805 0.316 0.834 0.365 0.740 0.699
Moller Plesset perturbation MP2 0.302 -0.128 0.393 -0.024 0.253 0.244
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.