return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Resources > Info on Results > Calculations Done > One molecule

Completed calculations for ICl (Iodine monochloride)

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*
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
wB97X-D   ov    
B97D3 ov      
3-21G 3-21G* 6-31G* 6-311G*
Moller Plesset perturbation MP2 ov ov ov ov
MP2=FULL ov ov   ov
MP4 ov ov   ov
B2PLYP ov ov   ov
Configuration interaction CID ov ov   ov
CISD ov ov   ov
3-21G 3-21G* 6-31G* 6-311G*
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
3-21G 3-21G* 6-31G* 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   ov ov ov   ov
BLYP ov   ov   ov ov ov   ov
B1B95 o   ov   ov ov ov   ov
B3LYP ov   ov   ov ov ov   ov
B3LYPultrafine ov   ov   ov ov ov   ov
B3PW91 ov   ov   ov ov ov   ov
mPW1PW91 ov   ov   ov ov ov   ov
M06-2X ov   ov   ov ov ov   ov
PBEPBE ov   ov   ov ov ov   ov
PBEPBEultrafine ov   ov   ov ov ov   ov
PBE1PBE ov   ov   ov ov ov   ov
HSEh1PBE ov   ov   ov ov 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   ov ov ov   ov
ROMP2             ov   ov
MP3             ov   ov
MP3=FULL             ov   ov
MP4 ov   ov   ov ov ov   ov
MP4=FULL             ov   ov
B2PLYP ov   ov   ov ov ov   ov
B2PLYP=FULL             ov   ov
Configuration interaction CID ov   ov   ov ov ov   ov
CISD ov   ov   ov ov ov   ov
Quadratic configuration interaction QCISD ov   ov   ov ov ov   ov
QCISD(T) ov   ov   ov ov ov   ov
QCISD(T)=FULL             ov   ov
Coupled Cluster CCD ov   ov   ov ov ov   ov
CCSD ov   ov   ov ov ov   ov
CCSD=FULL             o   ov
CCSD(T) ov   ov   ov ov ov   ov
CCSD(T)=FULL ov   ov   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.