return to home page

III.F.2.

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
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov c1ov c2ov c1o c2ov c1o c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c2ov c1ov c1ov c2ov c1o c2ov c1o
ROHF   c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov     c2ov c2ov   c2ov c2ov  
density functional LSDA c1o c2o c1o c2o c1o c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2o c1ov c2o c1o c2o   c1o c2o c2o   c1o c2o c2o  
SVWN   c1o     c1o   c1o                    
BLYP c1o c2o c1o c2o c1o c2o c1o c2o c1ov c2o c1o c2o c1o c2o c1o c2o c1o c2o c1ov c2o   c1ov c2o c1o c2o        
B1B95 c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o   c1o c2o c1o c2o c1o c1o c2o c1o c2o c1ov
B3LYP c1o c2ov c1o c2o c1o c2o c1o c2o c1ov c2o c1o c2o c1o c2o c1o c2o c1o c2o c1ov c2o c1o c2o c1ov c2o c1o c2o c1ov c1o c2o c1o c2o c1o
B3LYPultrafine         c1ov c2o                     c1o c2o  
B3PW91 c1o c2ov c1ov c2o c1ov c2o c1o c2o c1ov c2o c1ov c2o c1o c2o c1ov c2o c1o c2o c1ov c2o   c1o c2o c1ov c2o        
mPW1PW91 c1o c2ov c1o c2o c1o c2o c1o c2o c1ov c2o c1ov c2o c1o c2o c1o c2o c1o c2o c1o c2ov   c1ov c2o c1ov c2ov   c2ov c2ov  
M06-2X c2ov c2o c2o c2ov c1o c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov c2ov  
PBEPBE c1o c2o c1o c2o c1o c2o c1o c2o c1ov c2o c1o c2o c1ov c2o c1o c2o c1o c2o c1o c2o   c1ov c1ov c2o c1o c2o c2o c1ov
PBE1PBE         c1ov                        
HSEh1PBE c2ov c2o c2o c2o c1o c2o c2o c2o c2o c2o c2ov   c2o c2o   c2ov c2o  
TPSSh         c1ov c2o   c1o c2o                    
Moller Plesset perturbation MP2 c1ov c2o c1o c2o c1o c2o c1o c2o c1o c2ov c1o c2ov c1o c2ov c1o 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  
ROMP2 c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov c2ov   c2ov c2ov   c2ov    
MP3         c2ov   c1o c2ov                    
MP3=FULL         c1o c2ov   c1ov c2ov                    
MP4   c2o     c2ov       c2ov       c2ov        
B2PLYP         c1o                        
Configuration interaction CID   c2ov c2ov c1o c2ov c2ov     c2ov                  
CISD   c2ov c2ov c1o c2ov c2ov     c2ov                  
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  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1o c2ov c1ov c2ov c1o c2ov c1ov c2ov c1ov c2ov c1o c2ov
density functional B3LYP c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1ov c2o c1o c2o
Moller Plesset perturbation MP2 c1o c2o c1o c2ov c1o c2o c1o c2ov c1o c2o c1o c2o
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.