return to home page

III.F.2.

Completed calculations for CH3CN- (acetonitrile anion)

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
PM3 c1o
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 c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o c1ov c1ov c1o c1ov c1ov c1ov c1ov c1ov
ROHF c1o c1o c1o c1o c1o c1o c1ov c1ov c1ov c1o   c1o c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1o c1o c1o c1o c1o c1o c1ov c1ov c1ov c1o   c1ov c1ov c1ov c1ov c1ov  
SVWN   c1ov     c1o   c1ov                    
BLYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov        
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                        
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov        
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov        
M06-2X         c1ov                        
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1o      
HSEh1PBE         c1ov                        
Moller Plesset perturbation MP2FC c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o c1ov c1ov   c1o c1o c1ov c1ov c1o
MP2FU c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o c1o c1ov     c1o c1o   c1ov c1o
ROMP2 c1o c1o c1o c1o c1o c1o c1ov c1ov c1ov c1o   c1o c1ov c1ov c1ov c1ov c1ov
MP3         c1ov                        
MP4   c1o     c1o       c1o                
B2PLYP         c1o   c1o                    
Configuration interaction CID   c1ov c1ov c1o c1ov     c1o                  
CISD   c1ov c1ov c1o c1ov     c1o                  
Quadratic configuration interaction QCISD   c1o c1o c1o c1o c1o c1ov c1o c1o c1o     c1o        
QCISD(T)         c1o               c1o   c1ov    
Coupled Cluster CCD   c1ov c1ov   c1ov c1ov c1ov c1o c1o c1ov     c1o   c1ov    
CCSD         c1o                        
CCSD(T)         c1o               c1o   c1ov    
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov c1ov c1ov c1ov c1ov c1ov
density functional B3LYP c1ov c1ov c1ov c1ov c1ov c1ov
Moller Plesset perturbation MP2FC c1ov c1ov c1ov c1ov c1ov c1ov
Single point energy calculations (select basis sets)
aug-cc-pVTZ
Moller Plesset perturbation MP2FC// MP2FC/6-31G* c1e
Coupled Cluster CCSD// MP2FC/6-31G* c1e
CCSD(T)// MP2FC/6-31G* c1e
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.