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III.F.2.

Completed calculations for IBr (Iodine monobromide)

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*
hartree fock HF ov ov ov
density functional LSDA ov ov ov
BLYP ov ov ov
B1B95 ov ov ov
B3LYP ov ov ov
B3LYPultrafine ov ov ov
B3PW91 ov ov ov
mPW1PW91 ov ov ov
M06-2X ov ov ov
PBEPBE ov ov ov
PBEPBEultrafine ov ov ov
PBE1PBE ov ov ov
HSEh1PBE ov ov ov
Moller Plesset perturbation MP2 ov ov ov
MP2=FULL ov ov ov
MP4 ov ov ov
Configuration interaction CID ov ov ov
CISD ov ov ov
Quadratic configuration interaction QCISD ov ov ov
QCISD(T) ov ov ov
Coupled Cluster CCD ov ov ov
CCSD ov ov ov
CCSD(T) ov ov ov
CCSD(T)=FULL 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 LSDA ov   ov   ov ov
BLYP ov   ov   ov ov
B1B95 ov   ov   ov ov
B3LYP ov   ov   ov ov
B3LYPultrafine ov   ov   ov ov
B3PW91 ov   ov   ov ov
mPW1PW91 ov   ov   ov ov
M06-2X ov   ov   ov ov
PBEPBE ov   ov   ov ov
PBEPBEultrafine ov   ov   ov ov
PBE1PBE ov   ov   ov ov
HSEh1PBE ov   ov   ov ov
Moller Plesset perturbation MP2 ov   ov   ov ov
MP2=FULL ov   ov   ov ov
MP4 ov   ov   ov ov
Configuration interaction CID ov   ov   ov ov
CISD ov   ov   ov ov
Quadratic configuration interaction QCISD ov   ov   ov ov
QCISD(T) ov   ov   ov ov
Coupled Cluster CCD ov   ov   ov ov
CCSD ov   ov   ov ov
CCSD(T) ov   ov   ov ov
CCSD(T)=FULL 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.