return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy

Calculated Ionization Energy for C3H3 (Propargyl radical)

20 09 09 14 00
Experimental Ionization Energy is 8.67 ± 0.02 eV
Please note! These calculated ionizataion 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.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM3  
composite G4 8.805

Ionization Energies 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 7.220 8.386 8.386 8.315 8.242 8.236 8.341 8.334 8.333 8.203   8.344 8.316 8.322 8.329 8.351 8.328 8.327
density functional LSDA 7.603 9.057 9.057 8.963 8.974 8.982 9.160 9.183 9.192 8.993     9.099 9.202   9.192    
BLYP 7.004 8.275 8.275 8.200 8.202 8.206 8.424 8.414 8.420 8.218     8.336 8.446        
B1B95 7.282 8.568 8.568 8.477 8.423 8.468 8.620 8.777 8.621 8.462     8.567 8.581   8.592    
B3LYP 7.312 8.577 8.577 8.493 8.490 8.493 8.676 8.673 8.680 8.496   8.710 8.611 8.696   8.704 8.712  
B3LYPultrafine         8.490                       8.712  
B3PW91 7.437 8.735 8.735 8.614 8.620 8.622 8.761 8.767 8.772 8.620     8.720 8.777        
mPW1PW91 7.461 8.725 8.756 8.635 8.610 8.611 8.755 8.750 8.784 8.637     8.708 8.764        
M06-2X     8.642   8.558                          
PBEPBE 7.199 8.537     8.445 8.447 8.629 8.617 8.621 8.453     8.561 8.647        
PBE1PBE         8.616                          
TPSSh         8.497   8.642     8.496       8.662        
wB97X-D     8.662   8.537   8.684   8.694     8.705 8.684 8.683     8.694  
B97D3   8.486     8.373   8.544   8.539   8.585 8.578   8.562     8.583  
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 5.918 7.790 7.790 7.658 7.828 7.887 8.069 8.059 8.134 8.038   8.143 8.050 8.290   8.190    
MP2=FULL   7.790     7.837 7.896 8.079 8.068 8.144       8.056          
MP3         8.002                          
MP3=FULL         8.009                          
MP4         7.843                          
B2PLYP         8.273                 8.553        
Configuration interaction CID         8.096                          
CISD         8.136                          
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   8.264     8.251 8.299 8.448 8.455 8.512       8.464          
Coupled Cluster CCD         8.065                          
CCSD         8.261                          
CCSD(T)         8.159                          
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

Ionization Energies 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 8.425 8.321 8.446 8.327 8.468 8.472     8.330
density functional B3LYP 8.592 8.573 8.665 8.643 8.680 8.675     8.709
PBEPBE                 8.661
Moller Plesset perturbation MP2 7.647 7.823 7.814 7.994 7.807 7.809     8.306
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.