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III.F.2.

Completed calculations for AlN (Aluminum 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
semi-empirical AM1 s2ov
PM3 s2ov
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 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 s1ov s2ov s1ov s1ov s1ov s1ov
ROHF s1ov s1ov     s1ov s1ov s1ov   s1ov s1ov     s1ov s1ov         s1o s1o s1o s1o
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 s2ov   s1ov s1ov s1ov s1ov
SVWN   s1ov s2ov     s1ov s2o   s1ov s2ov                              
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         s1ov s1ov s1ov s1ov
B1B95 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 s2ov s2ov s1ov s1ov s1ov s1ov
B3LYP 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 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s1ov s1ov
B3LYPultrafine         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         s1ov s1ov s1ov s1ov
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 s1ov s1ov
M06-2X         s1ov s2ov                           s1ov s1ov s1ov 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 s2ov s1ov s2ov s2ov s1ov s1ov s1ov s1ov
PBEPBEultrafine         s1ov                                  
PBE1PBE         s1ov s2ov                                  
HSEh1PBE         s1ov                           s1ov s1ov s1ov s1ov
TPSSh         s1ov s2ov   s1ov s2ov                              
Moller Plesset perturbation MP2 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 s1ov s2ov s2ov s1ov s1ov s1ov s1ov s1ov
MP2=FULL 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 s2ov   s1ov s1ov s1ov s1ov
PMP2         s1o   s1o                              
ROMP2                                     s1ov s1ov s1ov s1ov
MP3         s2ov   s1o s2o                       s1ov s1ov s1ov s1ov
MP3=FULL         s1ov s2ov   s1ov s2ov                              
MP4 s1ov s1ov s2ov     s1ov s2ov       s1ov s2ov s1ov       s1ov         s1ov s1ov s1ov s1ov
B2PLYP         s1ov s2ov                 s1ov s2ov                
Configuration interaction CID s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov s2ov s1ov s1ov     s1ov s1ov                
CISD s1ov s1ov s1ov s1ov s1ov s2ov   s1ov s1ov s2ov s1ov s1ov     s1ov s1ov                
Quadratic configuration interaction QCISD s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov         s1ov s1ov s1ov s1ov
QCISD(T) s1ov       s1ov s2ov       s1ov s1ov     s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov s1ov s1ov s1ov
Coupled Cluster CCD s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s2ov s2ov   s1ov s1ov s1ov s1ov
CCSD         s1ov s2ov       s1ov s1ov     s1ov s1ov         s1ov s1ov s1ov s1ov
CCSD(T) s1ov       s1ov s2ov       s1ov s1ov     s1ov s2ov s1ov s2ov s2ov s1ov s1ov s2ov   s1ov s1ov s1ov s1ov
CCSD(T)=FULL         s1ov               s1ov s1ov s2ov s1ov s1ov   s1ov s1ov s1ov s1ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
density functional B1B95 s1ov s1ov        
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2FC// HF/6-31G* s1e   s1e    
MP2FC// B3LYP/6-31G* s1e s1e s1e s2e    
MP2FC// MP2FC/6-31G*     s1e s1e s2e
MP4// HF/6-31G* s1e   s1e    
MP4// B3LYP/6-31G*   s1e s1e    
MP4// MP2/6-31G*     s1e    
Coupled Cluster CCSD// B3LYP/6-31G* s1e        
CCSD(T)// B3LYP/6-31G* s1e   s1e s2e    
CCSD(T)//B3LYP/6-31G(2df,p)     s1e    
CCSD// MP2FC/6-31G*       s1e s2e
CCSD(T)// MP2FC/6-31G*       s1e 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.