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III.F.2.

Completed calculations for CH4+ (Methane cation)

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 c1o c2o c3ov
PM3 c1o c2o c3ov
composite G1 c1e c3e
G2MP2 c1e c3e
G2 c1e c3e
G3 c1e c3e
G3B3 c1e c3e
G3MP2 c2e
G4 c1e c2e
CBS-Q c1e c3e

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 c1o c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2ov c3o c1ov c2o c3o c1ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o
density functional LSDA c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov   c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov
SVWN   c1o     c1o   c1o                    
BLYP c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov   c1o c2o c3ov c1o c2o c3ov        
B1B95 c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov   c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1dnf c2o c3ov c1o c2o c1o
B3LYP c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov
B3LYPultrafine         c1o c2o c3ov                     c1o  
B3PW91 c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov   c1o c2o c3ov c1o c2o c3ov        
mPW1PW91 c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov   c1o c2o c3ov c1o c2o c3ov        
M06-2X         c1o                        
PBEPBE c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov   c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov     c1o c2o c3ov
PBE1PBE         c1o                        
HSEh1PBE         c1o                        
TPSSh         c1o c2ov   c1ov c2ov                    
Moller Plesset perturbation MP2 c1o c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3ov c1ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o
MP2=FULL c1o c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3ov   c1ov c2o c3o c1ov c2o c3o c1ov c2o c3o     c1ov c2o c3o
MP3         c1ov c2o c3ov   c1ov c2o                    
MP3=FULL         c1ov c2ov   c1ov c2o                    
MP4   c1ov c2o c3ov     c1ov c2o c3ov       c1ov c2o c3o                
B2PLYP         c1o               c1ov c2ov        
Configuration interaction CID   c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov     c1ov c2o c3ov                  
CISD   c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov     c1ov c2o c3ov                  
Quadratic configuration interaction QCISD   c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o        
QCISD(T)         c1ov c2o c3ov             c1ov c2o c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o  
Coupled Cluster CCD   c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3o c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3ov   c1ov c2o c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o  
CCSD         c2o c3ov                        
CCSD(T)                       c1ov c2o c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o  
CCSD(T)=FULL         c1ov c2o c3ov             c1ov c2o c3o c1ov c2o c3o   c1ov c2o c3o c1ov c2o c3o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3ov c1ov c2o c3o c1ov c2o c3ov c1ov c2o c3ov
density functional B3LYP c1o c2o c3ov c1o c2o c3ov c1o c2o c1o c2o c3ov c1o c2o c3ov c1o c2o c3ov
Moller Plesset perturbation MP2 c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov c1ov c2o c3ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* c1e  
MP2FC// MP2FC/6-31G*   c3e
Coupled Cluster CCSD(T)// B3LYP/6-31G* c1e  
CCSD// MP2FC/6-31G*   c3e
CCSD(T)// MP2FC/6-31G*   c3e
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.