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

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III.F.2.

Completed calculations for C2H4+ (Ethylene cation)

Methods and basis sets for which an energy has been calculated. "e" indicates just an energy has been calculated. "o" indicates an optimized geometry. "v" indicates vibrational frequencies. "s" followed by a number indicates completed calculations for different states (for example s1ov). "c" followed by a number indicates completed calculations for different conformations (for example c2ov).
See the Calculated Energies page (section III.A.1) for more calculated properties.
Methods with predefined basis sets
semi-empirical AM1 c1o
PM3 c1o
composite G1 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G4 c1e
CBS-Q c1e

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 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
density functional SVWN   c1o     c1o   c1o       c1o        
BLYP c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                   c1o
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
M06-2X     c1o   c1o                    
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
PBE1PBE         c1o                    
HSEh1PBE   c1o     c1o   c1o           c1o    
TPSSh         c1o   c1o     c1o     c1o    
wB97X-D     c1o c2ov   c1o c2ov       c1o c2ov       c1o c2ov   c1o c2ov
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 c1ov c1ov c1ov c1ov c1o c1ov c1ov c1o c1ov c1ov c1o c1ov c1ov c1ov c1ov
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c2ov
MP3         c1ov   c1ov                
MP3=FULL         c1ov   c1ov                
MP4   c1ov     c1ov       c1ov       c1o    
B2PLYP         c1o               c1o    
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov              
CISD   c1ov c1ov c1ov c1ov     c1ov              
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   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
QCISD(T)         c1ov             c1ov c1ov    
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
CCSD(T)         c1ov             c1ov c1ov c1ov c1ov
CCSD(T)=FULL         c1ov               c1ov c1ov  
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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G*   c1e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e  
CCSD// MP2FC/6-31G*   c1e
CCSD(T)// MP2FC/6-31G*   c1e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1 s1c1t1
3-21G 6-31G* 6-31+G** cc-pVTZ
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.