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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                    
BLYP o o o o o 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                        
PBEPBE o o o o o o o o o o   o o        
PBE1PBE         ov                        
HSEh1PBE         ov                        
TPSSh         ov   ov                    
Moller Plesset perturbation MP2 o o o o o o o o 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                  
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        

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.