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XVII.C.1.

Calculated Ionization Energy for C3H3N (acrylonitrile)

Experimental Ionization Energy is 10.91 ± 0.01 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  
PM6  
composite CBS-Q 10.826
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 7.424 9.343 9.343 9.211 9.211 9.209 9.311 9.304 9.309 9.172 9.348 9.243 9.307 9.272 9.317
density functional LSDA   11.116 11.116 11.089 11.047 11.055 11.226 11.271 11.281 11.066   11.121 11.292 11.245  
BLYP 8.687 10.102 10.103 10.089 10.036 10.043 10.259 10.258 10.269 10.051   10.124 10.298    
B1B95 9.115 10.534 10.534 10.505 10.353 10.436 10.577 10.580 10.587 10.427   10.488 10.508    
B3LYP 8.978 10.407 10.407 10.375 10.321 10.326 10.503 10.511 10.521 10.325 10.569   10.541 10.517 10.563
B3LYPultrafine         10.321                    
B3PW91 9.071 10.522 10.522 10.447 10.395 10.400 10.530 10.546 10.555 10.388   10.452 10.556    
mPW1PW91 9.052 10.472 10.511 10.432 10.340 10.344 10.478 10.484 10.529 10.366   10.396 10.495    
PBEPBE 8.896 10.346 10.346 10.301 10.247 10.252 10.429 10.424 10.433 10.250   10.321 10.455    
Moller Plesset perturbation MP2FC 9.681 10.946 10.946 11.095 11.019 11.067 11.231 11.180 11.241 11.229 11.256 11.188 11.429 11.379  
MP2FU   10.948     11.023 11.071 11.234 11.188 11.248     11.192      
MP3         10.572                    
Configuration interaction CID         10.240                    
CISD         10.176                    
Quadratic configuration interaction QCISD   10.261     10.299 10.342 10.477 10.457 10.510            
Coupled Cluster CCD         10.630                    
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 9.155 9.129 9.225 9.275 9.278 9.281
density functional B3LYP 10.323 10.223 10.396 10.349 10.492 10.484
Moller Plesset perturbation MP2FC 11.180 11.031 11.286 11.129 11.320 11.326
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.