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 anion)

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 c1ov c2ov
PM3 c1o c2ov
composite G1 c1e c2e
G2MP2 c1e c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c1e c2e
G4 c1e c2e
CBS-Q c1e c2e

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 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov
ROHF c1o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov
density functional LSDA c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c1ov c2ov c1ov c2ov c1ov
SVWN   c1o c2ov     c1o c2ov c2ov c1o c2ov c2ov c2ov c2ov c1o c2o c2ov c2ov   c2ov c2ov  
BLYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov        
B1B95 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c1ov c2ov c1ov c2o c1o
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov
B3LYPultrafine   c2ov     c1o c2ov c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov c1ov c2ov  
B3PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov        
mPW1PW91 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov   c2ov c2ov  
M06-2X c2ov c2ov c1o c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov  
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1ov
PBEPBEultrafine   c2ov     c2ov c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov c2ov  
PBE1PBE c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov  
HSEh1PBE c2ov c1o c2ov c2ov c2ov c1o c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov   c2ov c2ov  
TPSSh   c2ov c2ov c2ov c1o c2ov c2ov c1ov c2ov c2ov   c1o c2ov c2ov c1o c2ov   c2ov c2ov  
wB97X-D     c1o c2ov   c1o c2ov       c1o c2ov       c1o c2ov     c1ov c2o  
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 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1ov c2ov c2ov c2ov
MP2=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov c2ov c2ov c2ov
ROMP2 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o c1o c1ov c1ov c1ov
MP3         c1o c2ov   c1o c2ov       c2ov c2ov c2ov        
MP3=FULL         c1o c2ov   c1o c2ov       c2ov c2ov c2ov        
MP4   c1o c2ov     c1o c2ov       c1o c2ov   c2ov c2ov c2ov   c2o c2o  
MP4=FULL   c2ov     c2ov       c2ov     c2ov c2ov   c2o c2ov  
B2PLYP c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov   c2ov c2ov  
B2PLYP=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov  
Configuration interaction CID   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov                  
CISD   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c2ov   c2ov c2o  
QCISD(T)         c1o c2ov           c2ov c2ov c2ov   c2o c2ov  
QCISD(T)=FULL         c2ov   c2ov         c2ov c2ov c2ov c2o c2o  
QCISD(TQ)         c2ov   c2ov         c2ov c2ov   c2o c2o  
QCISD(TQ)=FULL         c2ov   c2ov         c2ov c2o   c2o c2o  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c2ov   c1o c2o c2o  
CCSD         c2ov           c2ov c2ov c2ov   c2ov c2ov  
CCSD=FULL         c2ov           c2ov c2ov c2ov   c2o c2o  
CCSD(T)         c2ov           c2ov c2ov c2ov   c2o c2ov  
CCSD(T)=FULL         c1o c2ov           c2ov c2ov c2ov   c2o c2o  
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 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
density functional B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
Moller Plesset perturbation MP2 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov

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
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.