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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
semi-empirical PM3 o

Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-311G* 6-311G**
hartree fock HF ov ov   ov ov
density functional BLYP ov ov   ov ov
B1B95 ov ov   ov ov
B3LYP ov ov   ov ov
B3PW91 ov ov   ov ov
mPW1PW91 ov ov   ov ov
M06-2X   ov      
PBEPBE ov ov   ov ov
wB97X-D   ov      
B97D3 ov        
3-21G 3-21G* 6-31G* 6-311G* 6-311G**
Moller Plesset perturbation MP2 ov ov ov ov ov
MP2=FULL ov ov   ov ov
Configuration interaction CID ov ov   ov ov
CISD ov ov   ov ov
3-21G 3-21G* 6-31G* 6-311G* 6-311G**
Quadratic configuration interaction QCISD ov ov   ov ov
QCISD(T) ov ov   ov ov
Coupled Cluster CCD ov ov   ov ov
CCSD(T) ov ov   ov ov
3-21G 3-21G* 6-31G* 6-311G* 6-311G**

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF ov   ov   ov ov ov   ov
ROHF             ov   ov
density functional LSDA             ov   ov
BLYP             ov   ov
B1B95 ov   ov   o ov ov   ov
B3LYP ov   ov   ov ov ov   ov
B3LYPultrafine             ov   ov
B3PW91             ov   ov
mPW1PW91             ov   ov
M06-2X             ov   ov
PBEPBE             ov   ov
PBEPBEultrafine             ov   ov
PBE1PBE             ov   ov
HSEh1PBE             ov   ov
TPSSh             ov   ov
wB97X-D             ov   ov
B97D3             ov   ov
Moller Plesset perturbation MP2 ov   ov   ov ov ov   ov
MP2=FULL             ov   ov
ROMP2             ov   ov
MP3             ov   ov
MP3=FULL             ov   ov
MP4             ov   ov
MP4=FULL             ov   ov
B2PLYP             ov   ov
B2PLYP=FULL             ov   ov
Configuration interaction CID             ov   ov
CISD             ov   ov
Quadratic configuration interaction QCISD             ov   ov
QCISD(T)             o   ov
QCISD(T)=FULL             ov   ov
Coupled Cluster CCD             ov   ov
CCSD             ov   ov
CCSD=FULL             ov   ov
CCSD(T)             ov   ov
CCSD(T)=FULL             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.