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III.F.2.

Completed calculations for C5H8 (Ethenylcyclopropane)

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 c2o
PM3 c2ov
composite G3 c2e
G3B3 c2e
G3MP2 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 cc-pV(T+d)Z
hartree fock HF c2ov c2ov c2ov c2ov c1ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov
density functional LSDA c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov c2ov   c2ov
SVWN   c1ov     c1ov   c1ov                    
BLYP c2ov c2ov 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
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov   c2ov
B3LYPultrafine         c2ov                     c2ov  
B3PW91 c2ov 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
M06-2X         c1ov                        
PBEPBE c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov c2ov   c2ov
PBEPBEultrafine         c2ov                        
PBE1PBE         c1ov                        
HSEh1PBE         c1ov                        
TPSSh         c1ov   c1ov                    
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c1ov c2ov c2ov c2ov c2ov c2ov c2ov   c1ov c2ov c1ov      
MP2=FULL         c1ov c2ov c2ov c2ov c2ov c2ov         c1ov      
MP3         c2ov   c1o                    
MP3=FULL         c1ov   c1ov                    
B2PLYP         c1ov                 c1ov c2ov      
B2PLYP=FULLultrafine         c1ov                        
Configuration interaction CID         c2ov                        
CISD         c2ov                        
Quadratic configuration interaction QCISD         c2o                        
Coupled Cluster CCD         c2ov                        

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov
density functional B1B95 c2ov c2ov        
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov
Moller Plesset perturbation MP2 c2ov c2ov c2ov c2ov c2ov c2ov

Single point energy calculations (select basis sets)
cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G* c2e c2e     c2e
MP2FC// B3LYP/6-31G* c2e        
MP2FC// MP2FC/6-31G*     c2e c2e  
MP4// HF/6-31G* c2e        
Coupled Cluster CCSD// HF/6-31G* c2e        
CCSD(T)// HF/6-31G* c2e        
CCSD// MP2FC/6-31G*       c2e  
CCSD(T)// MP2FC/6-31G*       c2e  
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.