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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

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 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) 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 9.587 11.116 11.116 11.089 11.047 11.055 11.226 11.271 11.281 11.066   11.122 11.292 11.245  
SVWN   11.116     11.047   11.226       11.308        
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   10.541 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     10.559   10.559         10.571     10.753   10.767
PBEPBE 8.897 10.346 10.346 10.301 10.247 10.252 10.429 10.424 10.434 10.250   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       10.574       10.554   10.568
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
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 11.188 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) TZVP 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) TZVP cc-pVDZ cc-pVTZ 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 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.