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Calculated Ionization Energy for CH2CO (Ketene)

Experimental Ionization Energy is 9.617 ± 0.003 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 G4 9.578
CBS-Q 9.584

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 5.820 8.321 8.321 8.342 8.128 8.130 8.241 8.175 8.187 8.063   8.220 8.203 8.140 8.191 8.200 8.204 8.212
density functional LSDA 8.310 10.217 10.217 10.279 10.178 10.188 10.377 10.362 10.377 10.176       10.229 10.390   10.376  
BLYP 7.473 9.257 9.257 9.342 9.219 9.228 9.468 9.405 9.421 9.208       9.281 9.452      
B1B95 7.675 9.489 9.489 9.530 9.311 9.405 9.561 9.502 9.515 9.372       9.431 9.438   9.454 9.466
B3LYP 7.645 9.495 9.495 9.563 9.420 9.428 9.624 9.570 9.585 9.399   9.642 9.624 9.466 9.607   9.617 9.640
B3LYPultrafine         9.420                         9.640
B3PW91 7.697 9.583 9.583 9.595 9.449 9.457 9.604 9.562 9.576 9.416       9.481 9.578      
mPW1PW91 7.643 9.519 9.551 9.560 9.376 9.383 9.534 9.481 9.524 9.369       9.407 9.502      
M06-2X     9.609   9.470                          
PBEPBE 7.613 9.455 9.455 9.497 9.369 9.378 9.576 9.514 9.529 9.347     9.573 9.423 9.554      
PBE1PBE         9.386                          
HSEh1PBE   9.512     9.374   9.535               9.511      
TPSSh         9.296   9.457     9.259         9.434      
wB97X-D     9.560   9.420   9.572   9.541     9.558   9.572 9.521     9.545
B97D3   9.436     9.314   9.504   9.461   9.508       9.469     9.504
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 6.581 8.940 8.940 9.103 9.119 9.162 9.348 9.242 9.300 9.333   9.348 9.586 9.212 9.561   9.456 9.652
MP2=FULL   8.943     9.127 9.170 9.355 9.253 9.311 9.346       9.219 9.582     9.668
MP3         9.052                          
MP3=FULL         9.059   9.260                      
MP4         9.096                          
B2PLYP         9.221                   9.486      
Configuration interaction CID         8.836                          
CISD         8.811                          
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
Quadratic configuration interaction QCISD   8.723     8.934 8.972 9.134 9.049 9.100 9.141       9.018        
QCISD(T)         8.992                          
Coupled Cluster CCD         9.004                 9.082        
CCSD         8.942                          
CCSD(T)         9.000                          
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 cc-pVQZ 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         8.267 8.049 8.351 8.161 8.411 8.414
density functional B3LYP         9.555 9.369 9.626 9.477 9.710 9.701
Moller Plesset perturbation MP2         9.139 9.093 9.246 9.224 9.291 9.293
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.