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III.F.2.

Completed calculations for LiN (Lithium Nitride)

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
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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 s1dnf s2ov s1ov s2ov s1ov s2ov s1dnf s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
ROHF   s1ov s1ov s1dnf s1ov s1ov s1ov s1ov s1ov     s1ov s1ov s1ov s1ov s1ov s1ov
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
SVWN   s1ov     s1o   s1ov                    
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov        
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1dnf s2ov s1dnf s2ov s1dnf s2o s1ov s1ov s1dnf s2ov   s1ov s2ov s1ov s2ov s2ov s1dnf s2ov s1dnf s2ov
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
B3LYPultrafine         s1ov s2ov                     s1ov s2ov  
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov        
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s1ov  
M06-2X         s1ov                        
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov
PBE1PBE         s1ov                        
HSEh1PBE         s1ov                        
TPSSh         s1ov s2ov   s1ov s2ov                    
Moller Plesset perturbation MP2 s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1dnf
MP2=FULL s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov
ROMP2 s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov s1ov   s1ov s1ov   s1ov    
MP3         s1ov s2ov   s1o s2o                    
MP3=FULL         s1ov s2ov   s1ov s2ov                    
MP4   s1ov s2ov     s1ov s2ov       s1ov s2ov       s1ov        
B2PLYP         s1ov               s1ov s2ov        
Configuration interaction CID   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                  
CISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov                  
Quadratic configuration interaction QCISD   s1ov s2dnf s1ov s2dnf s1ov s2dnf s1ov s2dnf s1ov s2dnf s1ov s2dnf s1ov s2dnf s1ov s2o s1ov s2ov   s1ov s2dnf s1ov s2ov   s1ov s1ov  
QCISD(T)         s1ov s2ov             s1ov s2ov s1ov s2ov   s2ov s2ov  
Coupled Cluster CCD   s1ov s2dnf s1ov s2dnf s1ov s2dnf s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov  
CCSD         s1ov s2ov             s1ov s1ov        
CCSD(T)         s1ov s2ov             s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
CCSD(T)=FULL                       s1ov s1ov s2ov s1ov s1ov s2ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1dnf s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
density functional B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
PBEPBE s2ov s2ov s2ov s2ov s2ov s2ov
Moller Plesset perturbation MP2 s1dnf s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov

Single point energy calculations (select basis sets)
cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G* s1e s2e  
MP2FC// MP2FC/6-31G*   s2e
Coupled Cluster CCSD(T)// B3LYP/6-31G* s1e s2e  
CCSD// MP2FC/6-31G*   s2e
CCSD(T)// MP2FC/6-31G*   s2e
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.