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III.F.2.

Completed calculations for FOOF (Perfluoroperoxide)

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
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
SVWN   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 ov
B3LYPultrafine         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 o 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
HSEh1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
TPSSh         ov   ov                  
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov o ov ov
MP3         ov   o                  
MP3=FULL         ov   ov                  
MP4   ov     ov       o       o      
Configuration interaction CID   ov ov ov ov     ov                
CISD   ov ov ov ov     ov                
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
QCISD(T)         ov           ov ov ov   ov ov
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov   ov ov
CCSD         ov             ov ov      
CCSD(T)         ov           ov ov ov ov ov o
CCSD(T)=FULL         ov           ov ov ov o ov ov

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

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
PM6 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G** cc-pVTZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1   s1c1t1
Coupled Cluster CCD   s1c1t1 s1c1t1 s1c1t1
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.