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III.F.2.

Completed calculations for CH3I (methyl iodide)

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
3-21G 3-21G* 6-311G* 6-311G**
hartree fock HF ov ov ov  
density functional BLYP ov ov ov  
B1B95 ov ov 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  
Configuration interaction CID ov ov ov  
CISD ov ov ov  
Quadratic configuration interaction QCISD ov ov ov ov
QCISD(T) ov ov ov  
Coupled Cluster CCD ov ov ov  
CCSD(T) ov ov 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
density functional B1B95 ov   ov   dnf ov
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.