National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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 C3H3N2 (imidazolyl radical)

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 PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov ov
ROHF   ov ov ov ov ov ov ov ov     ov ov ov ov ov  
density functional LSDA dnf ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
BLYP ov ov ov ov ov ov ov ov ov ov   ov ov ov      
B1B95 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
B3LYP ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
B3LYPultrafine         ov             ov ov ov ov ov  
B3PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov      
mPW1PW91 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov  
PBEPBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
PBEPBEultrafine         ov             ov ov ov ov ov  
PBE1PBE ov ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
HSEh1PBE ov ov ov ov ov ov o ov ov ov   ov ov ov ov ov  
TPSSh   ov ov ov ov ov ov ov   ov   ov ov ov ov ov  
wB97X-D     ov   ov   ov   ov     ov ov ov   ov  
B97D3   ov     ov   ov   ov   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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 o o o o o o o o o o   o o o o o  
MP2=FULL o o o o o o o o o o   o o o o o  
ROMP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov ov    
MP3         ov   ov         ov ov ov      
MP3=FULL         ov   ov         ov ov ov      
MP4   o     ov       ov     dnf ov ov ov dnf  
MP4=FULL   o     ov       ov       ov dnf ov dnf  
B2PLYP o ov ov ov ov ov ov ov ov ov   ov ov ov ov ov  
B2PLYP=FULL o ov ov ov ov ov ov ov ov ov   ov ov ov o ov  
B2PLYP=FULLultrafine         ov               ov ov   dnf  
Configuration interaction CID   o o ov ov     ov                  
CISD   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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov   ov ov ov ov o  
QCISD(T)         ov             ov ov ov ov dnf  
Coupled Cluster CCD         ov       ov ov   ov     ov dnf  
CCSD         ov             ov ov ov ov o  
CCSD=FULL         ov             ov ov ov ov o  
CCSD(T)         ov             ov ov o ov dnf  
CCSD(T)=FULL         ov             ov ov o ov dnf  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF ov ov ov ov ov ov     ov
density functional B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 o ov o o o o     o
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.