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III.F.2.

Completed calculations for CF3COOH (trifluoroacetic acid)

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 ov
PM3 ov
PM6 o
composite G1 e
G2MP2 e
G2 e
G3B3 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
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov
density functional LSDA ov ov ov ov o o ov ov ov ov ov ov ov
SVWN   ov     o o 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
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov
B3LYPultrafine         ov             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
M06-2X 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
PBEPBEultrafine         ov             ov ov
PBE1PBE 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
Moller Plesset perturbation MP2 ov ov ov ov ov ov o o o ov o ov ov
MP2=FULL ov ov ov ov ov ov o o o ov o ov ov
MP3         ov                
MP4   ov     ov       ov   ov ov o
MP4=FULL   ov     ov       ov     ov o
B2PLYP ov ov ov ov ov ov ov ov ov ov ov ov ov
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov
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
QCISD(T)         ov           ov ov o
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov
CCSD         ov           ov ov ov
CCSD=FULL         o           ov ov ov
CCSD(T)         ov           ov ov o
CCSD(T)=FULL         ov           ov ov o

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
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.