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Calculated Electron Affininty for C3H3 (Propargyl radical)

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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 G3 0.883
G4 0.918
CBS-Q 0.812

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF -5.400 -1.502 -1.502 -1.459 -1.277 -1.271   -0.930 -0.937 -1.241   -0.746 -0.971 -0.794 -0.710 -0.560 -0.618 -0.606
ROHF         -0.829 -0.823 -0.210 -0.500         -0.525 -0.373        
density functional LSDA -2.546 0.687 0.687 0.766 0.886 0.897 1.651 1.312 1.309 0.938     1.190 1.462   1.703    
BLYP -3.115 -0.131 -0.131 -0.052 0.051 0.059 0.901 0.475 0.471 0.091     0.364 0.634        
B1B95 -3.158 -0.042 -0.042 0.015 0.188 0.151 0.827 0.335 0.492 0.181     0.429 0.675   0.925    
B3LYP -3.120 -0.012 -0.012 0.061 0.174 0.182 0.941 0.569 0.564 0.211     0.476 0.717   0.990 0.954  
B3LYPultrafine         0.174                       0.954  
B3PW91 -3.118 0.078 0.078 0.111 0.228 0.237 0.886 0.589 0.584 0.256     0.507 0.707        
mPW1PW91 -3.214 0.053 0.022 0.052 0.201 0.209 0.861 0.556 0.499 0.195     0.481 0.673        
M06-2X     0.098                              
PBEPBE -3.057 0.068     0.219 0.227 0.981 0.606 0.602 0.251     0.513 0.746        
TPSSh         0.141   0.806     0.159       0.607        
wB97X-D     0.004   0.185   0.862   0.547     0.747 0.862 0.667     0.863  
B97D3   0.026     0.165   0.916   0.546   0.921 0.775   0.675     0.918  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   -0.377 -0.377 -0.169 0.066 0.142   0.540 0.615 0.381     0.593 0.957   1.295    
MP2=FULL   -0.375     0.060 0.134 0.949 0.539 0.612       0.589          
MP3         -0.116                          
MP3=FULL         -0.123                          
MP4         0.025                          
B2PLYP                           0.650        
Configuration interaction CID         -0.401                          
CISD         -0.457                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   -0.872     -0.376 -0.304 0.436 0.086 0.162       0.126          
Coupled Cluster CCD         -0.169                          
CCSD(T)         -0.312                          
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Electron Affinities in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF -1.013 -0.806 -0.965 -0.767 -1.040 -1.038     -0.703
density functional B3LYP 0.523 0.636 0.607 0.706 0.491 0.491     0.825
PBEPBE                 0.850
Moller Plesset perturbation MP2 0.464 0.667 0.518 0.699 0.389 0.393     1.111
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.