National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
G3MP2 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
ROHF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1o c1o c1o
SVWN   c1o     c1o   c1o       c1o            
BLYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o        
B1B95 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1ov c1o c1o
B3LYP c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
B3LYPultrafine         c1o                     c1o  
B3PW91 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o        
mPW1PW91 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o        
M06-2X     c1o   c1o                        
PBEPBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o     c1o
PBE1PBE         c1o                        
HSEh1PBE   c1o     c1o   c1o           c1o        
TPSSh         c1o   c1o     c1o     c1o        
wB97X-D     c1o c2ov   c1o c2ov   c1o c2ov   c1o c2ov   c1o c2ov c1o c2ov c1o c2ov     c1o c2ov  
B97D3   c1o c2ov     c1o c2ov   c1o c2o   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o
MP2=FULL c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1ov c1o c2ov c1o
ROMP2 c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1o c1o c1o
MP3         c1ov   c1ov                    
MP3=FULL         c1ov   c1ov                    
MP4   c1o     c1o       c1o       c1o        
B2PLYP         c1o   c1o           c1o        
B2PLYP=FULL   c1o     c1o   c1o                    
Configuration interaction CID   c1o c1o c1o c1ov     c1ov                  
CISD   c1o c1o c1o 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1ov        
QCISD(T)         c1o             c1o c1o   c1o c1o  
Coupled Cluster CCD   c1o c1o c1o c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1o  
CCSD         c1o                        
CCSD(T)         c1o             c1o c1o   c1o c1o  
CCSD(T)=FULL         c1o               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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

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 c1o c1o c1o c1o c1o c1o
Moller Plesset perturbation MP2 c1ov c1ov c1o c1ov c1o c1o

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.