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III.F.2.

Completed calculations for C2H2O (Oxirene)

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 c1ov
PM3 c1ov
composite G2 c1e
G3 c1e
G3B3 c1e
G4 c1e
CBS-Q c1e

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov  
density functional SVWN   c1o     c1o   c1o                
BLYP c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o    
B3LYP     c1o c1o   c1o c2ov c1o c1o c1o c1o c2ov c1o c1o  
B3LYPultrafine         c1o                   c1o
B3PW91 c1ov c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o    
mPW1PW91 c1ov c1ov c1ov c1ov c1o c1o c1ov c1o c1o c1ov   c1o c1ov    
M06-2X         c1ov                    
PBEPBE c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o    
PBEPBEultrafine         c1o                    
PBE1PBE         c1ov                    
HSEh1PBE         c1o                    
TPSSh         c1o   c1o                
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c2ov c1o c1ov   c1o c1ov c1o c1o c1ov c1o  
MP2=FULL c1ov c1ov c1ov c1ov c1o c1o c1ov c1o c1o c1ov   c1o c1ov    
MP3         c1ov   c1o                
MP3=FULL         c1ov   c1ov                
MP4 c1ov c1o     c1o       c1o c1o          
B2PLYP         c1o               c1o    
Configuration interaction CID   c1ov     c1ov         c1ov          
CISD   c1ov     c1ov         c1ov          
Quadratic configuration interaction QCISD c1ov c1ov   c1ov c1ov c1ov c1ov c1o c1ov c1ov   c1o c1ov    
QCISD(T)         c1o       c1o       c1ov    
Coupled Cluster CCD c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov    
CCSD         c1ov       c1ov       c1ov    
CCSD(T)         c1o       c1o       c1ov    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B3LYP c1ov c1o c1ov c1o c1o c1o
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov

Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c1e
Coupled Cluster CCSD// MP2FC/6-31G* c1e
CCSD(T)// MP2FC/6-31G* c1e
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.