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 CH3CN (Acetonitrile)

Experimental Electron Affinity is 0.0072 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 PM6  
composite G4 -1.137

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
hartree fock HF -5.349 -3.461 -3.461 -3.020 -3.213 -3.250 -1.536     -3.306 -2.996   -4.117 -2.426 -0.686 -0.561
density functional LSDA             -0.367 -1.015 -1.051     -1.703 -1.085   0.171  
SVWN   -2.593         -1.670       -1.410          
BLYP -10.355 -1.698 -1.698 -1.736 -1.651 -1.304 -0.935 -1.788 -1.803 -0.708   -2.399 -1.764      
B1B95 -5.432 -4.132 -4.132 -3.651 -3.695 -3.743 -1.117 -2.312 -2.314 -3.715   -2.127 -2.101   -0.388 -0.302
B3LYP -8.518 -4.263 -4.263 -3.763 -3.837 -3.763 -0.938 -2.034 -2.036 -3.701 -1.814 -2.003 -1.888   -0.296 -0.223
B3LYPultrafine         -2.162                     -0.223
B3PW91 -0.626 -3.710 -3.710 -3.233 -3.322 -3.318 -1.001 -2.030 -2.032 -3.316   -1.416 -1.929      
mPW1PW91 -9.426 -3.751 -3.783 -3.315 -3.376 -3.369 -0.997 -2.093 -2.122 -3.404   -1.919 -1.975      
M06-2X     -2.285   -2.671                      
PBEPBE -4.353 -3.927 -3.927 -3.353 -3.399 -3.351 -0.871 -1.551 -1.583 -3.308   -2.128 -1.656      
PBE1PBE         -2.370                      
HSEh1PBE   -2.625     -3.436   -1.002           -1.981      
TPSSh         -2.111   -1.101     -2.135     -2.499      
wB97X-D     -2.689   -2.186   -1.255   -1.815   -2.200 -1.255 -2.255     -0.304
B97D3   -2.603     -2.148       -1.707             -0.390
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
Moller Plesset perturbation MP2 -5.925 -3.494 -3.494 -2.915 -4.250 -2.641 -1.320 -4.509   -2.464 -2.408       -0.505 -0.406
MP2=FULL   -3.493     -2.711 -2.651 -1.322     -2.501           -0.409
MP3         -3.521   -2.766                  
MP3=FULL         -2.839   -1.323                  
B2PLYP         -4.257               -2.149      
Configuration interaction CID         -3.605                      
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
Quadratic configuration interaction QCISD             -1.290                  
Coupled Cluster CCD         -3.556                      
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

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 -2.185 -2.472 -2.996 -3.044 -2.331 -2.340
density functional B3LYP -3.048 -3.247 -1.767 -1.860 -1.642 -1.644
Moller Plesset perturbation MP2 -1.551 -1.491 -2.685 -2.505 -1.897 -1.924
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.