return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for C3H3 (cyclopropenyl 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 c2o
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G4 c2e
CBS-Q 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF c2ov c2o c2o c2o c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov c1o
ROHF   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov c2ov c2ov  
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
BLYP c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov   c2ov  
B1B95 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
B3LYPultrafine   c2ov     c2ov c2ov c2ov c2ov       c2ov c2ov c2ov c2ov c2ov  
B3PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov      
mPW1PW91 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
M06-2X c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov  
PBEPBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
PBEPBEultrafine   c2ov     c2ov c2ov c2ov c2ov       c2ov c2ov c2ov c2ov c2ov  
PBE1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
HSEh1PBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
TPSSh   c2ov c2ov c2ov c2ov c2ov c2ov c2ov       c2ov c2ov c2ov c2ov c2ov  
B97D3                     c1o           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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
MP2=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
ROMP2 c2o c2ov c2o c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov    
MP3         c2ov   c2ov         c2ov c2ov c2ov      
MP3=FULL         c2ov   c2ov         c2ov c2ov c2ov      
MP4   c2o     c2ov       c2ov     c2ov c2o c2ov c2ov c2o  
MP4=FULL   c2o     c2ov       c2ov       c2o c2ov c2ov c2o  
B2PLYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
B2PLYP=FULL c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
B2PLYP=FULLultrafine         c1o c2ov               c1o c2ov c1o c2ov   c1o c2ov  
Configuration interaction CID   c2o c2o c2ov c2ov     c2ov                  
CISD   c2o c2o c2ov c2ov     c2ov                  
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   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
QCISD(T)         c2ov             c2ov c2ov c2ov c2ov c2ov  
QCISD(T)=FULL         c2ov   c2ov           c2o c2ov c2ov c2o  
QCISD(TQ)         c2ov   c2o           c2o c2o c2ov c2o  
QCISD(TQ)=FULL         c2ov   c2o           c2o c2o c2o c2o  
Coupled Cluster CCD   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov c2ov c2ov  
CCSD         c2ov         c2ov   c2ov c2ov c2ov c2ov c2ov  
CCSD=FULL         c2ov         c2ov   c2ov c2ov c2ov c2ov c2ov  
CCSD(T)         c2ov             c2ov c2o c2ov c2ov c2ov  
CCSD(T)=FULL         c2ov             c2ov c2ov c2ov c2ov c2ov  
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 c2ov c2o c2ov c2ov c2ov c2ov     c1o
density functional B3LYP c2ov c2ov c2ov c2ov c2ov c2ov     c1o
PBEPBE                 c1o
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov     c1o
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.