Completed calculations for AlN^{+} (aluminum mononitride 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
composite 
G1 
s1e 
G2MP2 
s1e 
G4 
s1e 
Methods with standard basis sets


321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
hartree fock 
HF 


s1ov 




s1ov 



ROHF 


s1ov 








density functional 
SVWN 
s1ov 

s1ov 
s1ov 



s1ov 



BLYP 


s1ov 








B3LYP 







s1ov 



B3LYPultrafine 










s1ov 
M062X 

s1ov 
s1ov 








PBE1PBE 


s1ov 








HSEh1PBE 
s1ov 

s1o 
s1ov 





s1ov 

TPSSh 


s1ov 
s1ov 


s1ov 


s1ov 

wB97XD 

s1ov 
s1ov 
s1ov 

s1ov 

s1ov 
s1ov 
s1ov 
s1ov 
B97D3 
s1ov 

s1ov 
s1o 

s1ov 




s1ov 
 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
Moller Plesset perturbation 
MP2 


s1ov 

s1ov 


s1ov 



MP3 



s1o 







MP3=FULL 


s1ov 
s1ov 







MP4 









s1ov 

B2PLYP 


s1ov 






s1ov 

 
321G 
321G* 
631G* 
631+G** 
6311G* 
6311G** 
631G(2df,p) 
TZVP 
ccpVDZ 
ccpVTZ 
augccpVTZ 
Single point energy calculations (select basis sets)


ccpVTZ 
augccpVTZ 
Moller Plesset perturbation 
MP2FC// B3LYP/631G* 
s1e 

MP2FC// MP2FC/631G* 

s1e 
Coupled Cluster 
CCSD(T)// B3LYP/631G* 
s1e 

CCSD// MP2FC/631G* 

s1e 
CCSD(T)// MP2FC/631G* 

s1e 
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (321G, 321G*, 631G, ...) see the
glossary in section I.C.
Predefined means the basis set used is determined by the method.