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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
composite G4 10.898
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) 6-311+G(3df,2p) TZVP Def2TZVPP 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 9.322 9.243 9.307 9.272 9.317
density functional BLYP 8.687 10.103 10.103 10.089 10.036 10.043 10.259 10.258 10.269 10.051       10.124 10.299    
B1B95 9.116 10.534 10.534 10.506 10.353 10.557 10.577 10.580 10.587 10.427       10.488 10.508 10.490 10.527
B3LYP 8.978 10.407 10.407 10.375 10.321 10.326 10.503 10.511 10.521 10.325   10.569 10.559   10.541 10.517 10.563
B3LYPultrafine         10.321                   10.541   10.564
B3PW91 9.071 10.522 10.522 10.448 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 10.506  
M06-2X     10.678   10.559         10.571         10.753   10.767
PBEPBE 8.896 10.346 10.346 10.301 10.247 10.252 10.429 10.424 10.434 10.250     10.476 10.321 10.456 10.438 10.485
PBEPBEultrafine         10.247                        
PBE1PBE         10.362                        
HSEh1PBE   10.472     10.344                   10.509    
TPSSh         10.223   10.363     10.211         10.386    
wB97X-D     10.548   10.413   10.550   10.574     10.590   10.550 10.554   10.568
B97D3   10.272     10.154   10.324   10.328   10.373       10.338   10.366
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 9.681 10.946 10.946 11.095 11.019 11.067 11.231 11.180 11.241 11.229   11.256 11.456 11.188 11.429 11.379 11.499
MP2=FULL   10.948     11.022 11.071 11.234 11.187 11.248 11.228       11.192 11.436   11.502
MP3         10.572                        
MP3=FULL         10.577   10.765                    
B2PLYP         10.386         10.457         10.662   10.699
Configuration interaction CID         10.240                        
CISD         10.176                        
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   10.261     10.299 10.342 10.477 10.457 10.510 10.494         10.673   10.724
Coupled Cluster CCD         10.631                        
CCSD         10.322                   10.696    
CCSD=FULL                             10.721    
CCSD(T)         10.391                        
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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 10.397 10.349 10.492 10.484
Moller Plesset perturbation MP2         11.180 11.030 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.