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III.F.2.

Completed calculations for SiH3CCl3 ((trichloromethyl)silane)

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
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q e

Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z aug-cc-pV(T+d)Z
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
density functional LSDA ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
SVWN   ov     ov ov ov ov ov ov   ov ov ov ov o o
BLYP ov ov ov ov ov ov ov ov ov ov ov ov ov     o o
B1B95 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
B3LYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
B3LYPultrafine         ov           ov ov ov ov ov o o
B3PW91 ov ov ov ov ov ov ov ov ov ov ov ov ov     o o
mPW1PW91 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
M06-2X ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
PBEPBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
PBEPBEultrafine         ov           ov ov ov ov ov o o
PBE1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
HSEh1PBE ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
TPSSh   ov ov ov ov ov ov ov     ov ov ov ov ov o o
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
MP2=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
ROMP2                               o o
MP3         ov   ov       ov ov ov     o o
MP3=FULL         ov   ov       ov ov ov     o o
MP4   ov     ov       ov   ov ov ov ov      
MP4=FULL   ov     ov       ov     ov o ov o o  
B2PLYP ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
B2PLYP=FULL ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
Configuration interaction CID   ov ov ov ov     ov               o o
CISD   ov ov ov ov     ov               o o
Quadratic configuration interaction QCISD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
QCISD(T)         ov           ov ov ov ov o o o
Coupled Cluster CCD   ov ov ov ov ov ov ov ov ov ov ov ov ov ov o o
CCSD         ov           ov ov ov ov ov o o
CCSD=FULL         ov           ov ov ov ov   o o
CCSD(T)         ov           ov ov ov ov o o o
CCSD(T)=FULL         o           ov ov o ov o o o

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 ov ov
density functional B3LYP ov ov ov ov ov ov
Moller Plesset perturbation MP2 ov ov ov ov ov ov

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1
PM3 s1c1t1
PM6 s1c1t1

Methods with standard basis sets
3-21G 6-31G* 6-31+G**
hartree fock HF s1c1t1 s1c1t1 s1c1t1
density functional B3LYP s1c1t1 s1c1t1 s1c1t1
Moller Plesset perturbation MP2 s1c1t1 s1c1t1 s1c1t1
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.