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III.F.2.

Completed calculations for BrONO (Bromine nitrite)

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 c1e
G2MP2 c1e
G2 c1e
G3 c1e
G3B3 c1e
G4 c2e
CBS-Q c1e

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 c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
ROHF   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov c1ov c1ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
BLYP   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov        
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
B3LYP c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov
B3LYPultrafine         c1ov                     c2ov  
B3PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov        
mPW1PW91 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
PBE1PBE         c1ov                        
TPSSh         c2ov   c2ov                    
Moller Plesset perturbation MP2 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1o   c1ov c1o  
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1o   c1ov c1o  
ROMP2 c1o c1o c1o c1o c1o c1o c1o c1o c1o c1o   c1o c1o   c1o    
MP3         c1ov   c2o                    
MP3=FULL         c2ov   c2ov                    
MP4   c1ov     c1ov       c1o       c1o        
B2PLYP                         c2ov        
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov                  
CISD   c1ov c1ov c1ov c1ov     c1ov                  
Quadratic configuration interaction QCISD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
QCISD(T)         c1ov             c1ov c1ov        
Coupled Cluster CCD   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov   c1ov c1ov  
CCSD         c1ov             c1ov c1ov        
CCSD(T)         c1ov             c1ov c1ov c1o c1ov c1ov c1o
CCSD(T)=FULL         c1ov             c1ov c1ov   c1ov c1o  

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c1ov   c1ov   c1ov c1ov
density functional B3LYP c1ov   c1ov   c1ov c1ov
Moller Plesset perturbation MP2 c1ov   c1ov   c1ov c1ov
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.