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III.F.2.

Completed calculations for C4F4 (tetrafluorcyclobutadiene)

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 G1 c2e
G2MP2 c2e
G2 c1e c2e
G3 c1e c2e
G3B3 c2e
G4 c2e
CBS-Q c1e 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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
density functional LSDA c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov
SVWN   c1dnf c2ov     c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov   c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov
BLYP c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1o c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov    
B1B95 c1dnf c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1dnf c2ov c1o c2ov c2ov
B3LYPultrafine         c1o c2ov             c1o c2ov c2ov c1o c2ov c2ov
B3PW91 c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov    
mPW1PW91 c1dnf c2ov c1dnf c2ov c1dnf c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
M06-2X c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
PBEPBE c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c2ov
PBEPBEultrafine         c1o c2ov             c1o c2ov c2ov c1o c2ov c2ov
PBE1PBE c1dnf c2ov c1dnf c2ov c1dnf c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
HSEh1PBE c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov c1dnf c2ov
TPSSh   c1o c1o c1o c1o c1o c1o c1o       c1o   c1o  
Moller Plesset perturbation MP2 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov
MP2=FULL c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
MP3         c1o c2ov   c1o                
MP4   c1o c2ov     c1o c2ov       c1o c2ov   c1o c2ov c1o c2ov c1o c2o c1o c2ov c1o
MP4=FULL   c1o c2ov     c1o c2ov       c1o c2ov     c1o c2ov c1o c2ov c1o c2ov c1o
Configuration interaction CID   c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1ov c2ov              
CISD   c1o c2ov c1o c2ov c1o c2ov c1ov c2ov     c1ov c2ov              
Quadratic configuration interaction QCISD   c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
QCISD(T)         c1o c2ov           c1o c2ov c1o c2ov c1o c2ov c1o  
Coupled Cluster CCD   c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
CCSD         c1ov c2ov           c1ov c2ov c1o c2ov c1o c2o c1o c1o
CCSD=FULL         c1o c2ov           c1o c2ov c1o c2ov c1o c2o c1o c1dnf
CCSD(T)         c1o c2ov           c1o c2ov c1o c2ov c1o c2ov c1o  
CCSD(T)=FULL         c1o c2ov           c1o c2ov c1o c2ov c1o c2o c1o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
density functional B3LYP c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
Moller Plesset perturbation MP2 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov
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.