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III.F.2.

Completed calculations for I2 (Iodine diatomic)

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

Methods with standard basis sets
3-21G 3-21G* 6-311G*
hartree fock HF ov ov ov
density functional BLYP ov ov ov
B1B95     ov
B3LYP ov ov ov
B3PW91 ov ov ov
mPW1PW91 ov ov ov
PBEPBE ov ov ov
Moller Plesset perturbation MP2 ov ov ov
MP2=FULL ov ov ov
MP3     ov
MP4 ov   ov
Configuration interaction CID ov ov ov
CISD ov ov ov
Quadratic configuration interaction QCISD ov ov ov
QCISD(T)     ov
Coupled Cluster CCD ov ov ov
CCSD(T)     ov
CCSD(T)=FULL     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.