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III.F.2.

Completed calculations for HCCl (Chloromethylene)

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 s1c1ov s2c1ov
PM3 s1c1ov s2c1ov
composite G1 s1c1e s2c1e
G2MP2 s1c1e s2c1e
G2 s1c1e s2c1e
G3 s1c1e s2c1e
G3B3 s1c1e s2c1e
G4 s1c1e s2c1e
CBS-Q s1c1e s2c1e

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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
ROHF   s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov   s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov
density functional LSDA s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
SVWN   s1c1ov s2c1ov     s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
BLYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov        
B1B95 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
B3LYPultrafine         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
B3PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov        
mPW1PW91 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
M06-2X s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
PBEPBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
PBEPBEultrafine         s1c1ov s2c1ov             s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
PBE1PBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
HSEh1PBE s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
TPSSh         s1c1ov s2c1ov   s1c1ov s2c1ov                    
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
MP2=FULL s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
ROMP2 s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov s2c1ov   s2c1ov    
MP3         s1c1ov s2c1ov   s1c1o s2c1o                    
MP3=FULL         s1c1ov s2c1ov   s1c1ov s2c1ov                    
MP4   s1c1ov s2c1ov     s1c1ov s2c1ov       s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
MP4=FULL   s1c1ov s2c1ov     s1c1ov s2c1ov       s1c1ov s2c1ov     s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
Configuration interaction CID   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov                  
CISD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov     s1c1ov s2c1ov                  
Quadratic configuration interaction QCISD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
QCISD(T)         s1c1ov s2c1ov           s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov   s1c1ov s2c1ov s1c1ov s2c1ov  
Coupled Cluster CCD   s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
CCSD         s1c1ov s2c1ov           s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
CCSD=FULL         s1c1ov s2c1ov           s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1o
CCSD(T)         s1c1ov s2c1ov           s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
CCSD(T)=FULL         s1c1ov s2c1ov           s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1o

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
density functional B3LYP s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
Moller Plesset perturbation MP2 s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov s1c1ov s2c1ov
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.