National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.D.6.a. (XVII.D.)

Calculated Electron Affininty for C2H2 (Acetylene)

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
composite G4 -1.173
Electron Affinities in eV
Methods with standard basis sets
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF           -1.119 -0.939 -0.870  
density functional BLYP   -1.385 -1.279     -0.692 -0.578    
B1B95   -1.622 -1.486     -0.822 -0.622    
B3LYP   -1.416 -1.297     -0.674 -0.553 -0.499  
B3LYPultrafine   -1.416 -1.297     -0.675 -0.550    
B3PW91   -1.408 -1.282     -0.659 -0.532    
mPW1PW91   -1.463 -1.324     -0.692 -0.557    
M06-2X   -1.786 -2.105     -0.843      
PBEPBE   -1.282 -1.173     -0.596 -0.478    
PBEPBEultrafine   -1.282 -1.173     -0.595 -0.479    
PBE1PBE   -1.463 -1.332     -0.697 -0.563    
HSEh1PBE   -1.419 -1.291     -0.660 -0.525    
TPSSh -3.698 -1.472 -1.333 -3.256   -0.723      
wB97X-D           -1.157 -0.788    
B97D3   -1.520 -1.363     -0.673 -0.483 -0.374 -0.424
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2           -1.022 -0.863    
MP2=FULL           -1.023      
MP4           -1.008 -0.851    
MP4=FULL           -1.009 -0.853    
B2PLYP   -1.685 -1.484       -0.739    
B2PLYP=FULL   -1.686 -1.538       -0.741    
B2PLYP=FULLultrafine -4.089           -0.737    
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD           -1.024 -0.864    
QCISD(T)       -4.380 -4.082 -1.011 -0.852    
Coupled Cluster CCD           -1.039 -0.875    
CCSD           -1.028 -0.866    
CCSD=FULL           -1.028 -0.868    
CCSD(T)           -1.013 -0.853 -0.796  
CCSD(T)=FULL           -1.013 -0.855 -0.794  
6-31G* 6-31+G** 6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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.