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 C3H4N2 (4H-Imidazole)

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 o
PM3 o
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q e

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

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