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Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
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XXH-bond dimers
XXIOddities

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III.F.2.

Completed calculations for BeN (Beryllium mononitride)

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 PM3 s1ov s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e
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 daug-cc-pVTZ
hartree fock HF 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 s2ov
ROHF   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  
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 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 s2ov          
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2dnf    
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  
B3LYPultrafine         s1ov s2ov               s1ov s2ov s1ov s2ov   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 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 s2ov   s1ov s2ov s1ov s2ov    
M06-2X 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    
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 s1ov s2ov   s1ov s2ov s1ov s2ov    
PBEPBEultrafine         s1ov s2ov               s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov    
PBE1PBE 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    
HSEh1PBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1o s2o s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s1ov    
TPSSh         s1ov   s1ov     s1ov s2ov       s1ov          
wB97X-D     s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov    
B97D3   s1ov s2ov     s1ov s2ov   s1ov s2ov   s1ov s2ov   s1ov s2ov s1ov s2ov   s1ov s2ov     s1ov s2ov   s1ov s2ov
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 daug-cc-pVTZ
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 s2ov s1ov s2ov s1ov s2ov s1ov s2ov  
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 s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov  
ROMP2 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      
MP3         s1ov s2ov   s1o s2o                        
MP3=FULL         s1ov s2ov   s1ov s2ov                        
MP4   s1ov s2ov     s1ov s2ov       s1ov s2ov     s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov    
MP4=FULL   s1ov s2ov     s1ov s2ov       s1ov s2ov       s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov    
B2PLYP         s1ov                            
B2PLYP=FULLultrafine         s1ov s2ov               s1ov s2ov s1ov s2ov     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                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2o s1ov s2o s1ov s2o s1ov s2o   s1ov s2ov s1ov s2ov s1ov s2o   s1ov s2o s1ov s2dnf    
QCISD(T)         s1ov s2ov             s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov    
Coupled Cluster CCD   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    
CCSD         s1ov s2ov             s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov  
CCSD=FULL         s1ov s2ov             s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov  
CCSD(T)         s1ov s2ov             s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov  
CCSD(T)=FULL         s1ov s2ov             s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov  
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 daug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF s1ov s2ov s1ov 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     s1ov s2ov
PBEPBE                 s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov
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.