National Institute of Standards and Technology
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 C3H3 (Propargyl radical)

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  
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF -5.400 -1.502 -1.502 -1.459 -1.277 -1.271 -0.640 -0.930 -0.937 -1.241 -0.746 -0.971 -0.794 -0.710 -0.560 -0.618
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  
SVWN                     0.566          
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 0.497 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     0.281                          
PBEPBE -3.057 0.068 0.068 0.112 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       0.547       0.667     0.863
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   -0.377 -0.377 -0.169 0.066 0.142 0.957 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-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             0.351        
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) 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 -1.013 -0.806 -0.965 -0.767 -1.040 -1.038
density functional B3LYP 0.523 0.636 0.607 0.706 0.491 0.491
Moller Plesset perturbation MP2 0.464 0.667 0.518 0.699 0.389 0.393
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.