National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
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XIII Vibrations
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XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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) TZVP 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 8.140 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  
SVWN   10.217     10.177   10.377       10.411          
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 9.466 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     9.470   9.470                      
PBEPBE 7.613 9.455 9.455 9.497 9.369 9.378 9.576 9.514 9.529 9.347   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       9.541       9.521     9.545
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 6.581 8.940 8.940 9.103 9.119 9.162 9.348 9.242 9.300 9.333 9.348 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) TZVP 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ

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 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.