National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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
semi-empirical PM3 c1o c2o
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) 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 c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c2ov
ROHF   c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov       c1ov c1ov c1ov c1ov c1ov c1ov  
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1o c1ov c1ov c1ov     c1ov c1ov   c1ov c1ov    
BLYP   c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov          
B1B95 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    
M06-2X     c1ov c2ov               c1ov c2ov                
PBEPBE c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov   c1ov c1ov    
PBE1PBE         c1ov                            
TPSSh         c2ov   c2ov     c1ov       c2ov          
wB97X-D     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov     c1ov c2ov c1ov c2ov c1ov c2ov     c1ov c2ov    
B97D3   c1ov c2ov     c1ov c2ov   c1ov c2ov   c1ov c2ov   c1ov c2ov c1ov c2ov   c1ov c2ov     c1ov c2ov   c1ov c2ov
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 c1ov c1ov c1ov c1ov c1ov c2ov c1ov c1ov c1ov c2ov c1ov c1ov   c1ov c1ov c1o   c1ov c1o    
MP2=FULL c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1o   c1ov c1ov c2ov    
MP3         c1ov   c2o                        
MP3=FULL         c2ov   c2ov                        
MP4   c1ov     c1ov       c1dnf         c1dnf          
B2PLYP                           c2ov          
B2PLYP=FULLultrafine         c1ov c2ov               c1ov c2ov c1ov c2ov     c1ov c2ov    
Configuration interaction CID   c1ov c1ov c1ov c1ov     c1ov                      
CISD   c1ov c1ov c1ov c1ov     c1ov                      
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   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 c1dnf c1ov c1ov c1dnf  
CCSD(T)=FULL         c1ov               c1ov c1ov   c1ov c1dnf    
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 c1ov   c1ov   c1ov c1ov     c1ov c2ov
density functional B3LYP c1ov   c1ov   c1ov c1ov     c1ov c2ov
PBEPBE                 c1ov c2ov
Moller Plesset perturbation MP2 c1ov   c1ov   c1ov c1ov     c1ov c2ov
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.