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III.F.2.

Completed calculations for H2CN+ (H2CN+)

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 ov
PM3 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G4 e
CBS-Q e

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 ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
ROHF ov ov ov ov ov ov ov ov ov ov   ov ov   ov ov  
density functional LSDA ov ov ov ov o o o o o o   o o   o    
BLYP ov ov ov ov o o o o o o   o o        
B1B95 ov ov ov ov o o o o o o   o o o o o o
B3LYP ov ov ov ov o o o o o o o o o o o o o
B3LYPultrafine         o                     o  
B3PW91 ov ov ov ov o o o o o o   o o        
mPW1PW91 ov ov ov ov o o o o o o   o o        
PBEPBE ov ov ov ov o o o o o o   o o o     o
PBE1PBE         o                        
TPSSh         o   o                    
Moller Plesset perturbation MP2 ov o o ov o o o o o o o o o   o o o
MP2=FULL ov o o ov o o o o o o   o o   o o  
ROMP2 ov o o ov o o o o o o   o o   o    
MP3         o   o                    
MP3=FULL         o   o                    
MP4   ov     o       o                
B2PLYP                         o        
Configuration interaction CID   ov ov ov o     o                  
CISD   ov ov ov o     o                  
Quadratic configuration interaction QCISD   ov ov ov o o o o o o   o o        
QCISD(T)         o             o o   o o  
Coupled Cluster CCD   ov ov ov o o o o o o   o o   o ov  
CCSD         o                        
CCSD(T)         o             o o o o o  
CCSD(T)=FULL         ov               o o      

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

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