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III.F.2.

Completed calculations for CF3I (trifluoroiodomethane)

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

Methods with standard basis sets
6-311G*
hartree fock HF ov
density functional LSDA ov
SVWN ov
BLYP ov
B1B95 ov
B3LYP ov
B3PW91 ov
mPW1PW91 ov
M06-2X ov
PBEPBE ov
PBE1PBE ov
Moller Plesset perturbation MP2 ov
MP2=FULL ov
ROMP2 ov
Configuration interaction CID ov
CISD ov
Quadratic configuration interaction QCISD ov
Coupled Cluster CCD 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
density functional B3LYP ov   ov   ov ov
Moller Plesset perturbation MP2 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.