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Completed calculations for CH3CN+ (Acetonitrile 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 PM3 c1ov c2o
composite G1 c2e
G2MP2 c2e
G2 c2e
G3 c2e
G3B3 c2e
G4 c1e c2e
CBS-Q c2e

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF c1ov c2ov c1o c2ov c1o c2ov c1o c2ov c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c1o c2ov c1o c1o c2ov c1o c2ov c1o c1ov c2ov
ROHF   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov       c2ov c2ov   c2ov c2ov    
density functional BLYP c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o     c1o c2o c1o c2o          
B1B95 c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o     c1o c2o c1o c2o c1o c1o c2o c1o c2o c1o  
B3LYP c1o c2ov c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o   c1o c2o c1o c2o c1o c2o c1o c1o c2o c1o c2o c1o  
B3LYPultrafine         c1o c2o                       c1o c2o    
B3PW91 c1o c2ov c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o     c1o c2o c1o c2o          
mPW1PW91 c1o c2ov c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2ov     c1o c2o c1o c2ov   c2ov c2ov    
M06-2X c2ov c2o c1o c2o c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c1o   c2ov c2ov   c2ov c2ov    
PBEPBE c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o     c1o c1o c2o c1o c2o c2o c1o  
PBE1PBE         c1ov                            
HSEh1PBE c2ov c1o c2o c2o c2o c1o c2o c2o c1o c2o c2o c2o c2ov     c2o c1o c2o   c2ov c2o    
TPSSh         c1ov c2o   c1o c2o     c1o c2o       c1ov c2o          
wB97X-D     c1o c2o   c1o c2o   c1o c2o   c1o c2ov     c1o c2o c1o c2o c1o c2ov     c1ov c2ov    
B97D3   c1o c2o     c1o c2o   c1ov c2o   c1o c2o   c1ov c2o c1o c2o   c1ov c2o     c1o c2o   c1o
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 c1ov c2o c1o c2o c1o c2o c1o c2o c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov   c1o c2ov c1o c2ov c2ov   c1o c2ov c2ov    
MP2=FULL c1ov c2o c1o c2o c1o c2o c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov c2ov   c2ov c2ov    
MP3         c2ov   c1o c2ov                        
MP3=FULL         c1o c2ov   c1ov c2ov                        
MP4   c2o     c2ov       c2ov         c2ov          
B2PLYP         c1o                            
B2PLYP=FULLultrafine         c1ov               c1o c1o     c1o    
Configuration interaction CID   c2ov c2ov c1o c2ov c2ov     c2ov                      
CISD   c2ov c2ov c1o c2ov c2ov     c2ov                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   c2o c2o c2o c2o c2o c2o c2o c2o c2o     c2o c2o     c2o    
QCISD(T)         c2o               c2o c2o          
Coupled Cluster CCD   c2ov c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov   c2ov c2ov    
CCSD         c2ov               c2ov c2ov          
CCSD(T)         c2ov               c2ov c2ov   c2ov c2o    
CCSD(T)=FULL         c1o c2ov               c2ov c2o   c2ov c2o    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

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 c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov c1o c2ov     c1o c2ov
density functional B3LYP c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o c1o c2o     c1o c2o
PBEPBE                 c1o c2o
Moller Plesset perturbation MP2 c1o c2o c1o c2ov c1o c2o c1o c2ov c1o c2o c1o c2o     c1ov c2ov
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.