National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 B2F4 (Diboron tetrafluoride)

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 c1o
composite G1 c1e
G2MP2 c1e
G2 c2e
G3 c2e
G3B3 c1e
G3MP2 c1e
G4 c2e

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov c1ov c2ov c2ov c1ov c2ov c2ov c1ov c1ov   c3ov c1ov
density functional LSDA c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
SVWN   c2o     c2o   c2o         c1ov          
BLYP c3ov c1ov c1ov c1ov c1o c2o c3ov c1ov c2ov c1ov c1ov c3ov     c1ov c2ov c2ov   c2ov
B1B95 c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov c1ov     c1ov c1ov c1ov   c1ov
B3LYP c3ov c1ov c1ov c1ov c1ov c1ov c2ov c1ov c3ov c1ov c3ov c2ov c1ov c2ov c3ov   c2ov
B3LYPultrafine         c1ov                     c2ov  
B3PW91 c3ov c1ov c1ov c3ov c1ov c2ov c2ov c1ov c1ov c3ov     c1ov c2ov c2ov   c2ov
mPW1PW91 c3ov c1ov c1ov c1ov c2ov c2ov c1ov c1ov c3ov c1ov     c1ov c2ov c1ov   c2ov
M06-2X     c1o   c2o                        
PBEPBE c3ov c1ov c1ov c3ov c1ov c1ov c3ov   c3ov c1ov c3ov   c3ov c2ov c2ov   c2ov
PBEPBEultrafine         c1ov                        
PBE1PBE         c2o                        
HSEh1PBE   c1o     c2o   c1o             c1ov      
TPSSh         c2o   c2ov     c2o       c2o      
wB97X-D     c1o c2o c3ov   c1o c2o c3ov   c1o c2o c3ov   c1o c2o c3ov     c1ov c2ov c3ov c1o c2o c3ov c1o c2o c3o   c1o c2o c3o  
B97D3   c1o c2o c3ov     c1ov c2ov c3ov   c1o c2o c3o   c1o c2o c3o             c1ov c2ov c3ov  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2 c3ov c1ov c1ov c2ov c1ov c2o c3o c2ov c1ov c1ov c2o c3ov c1ov c3ov   c2o c1ov c1ov     c1ov
MP2=FULL         c1ov     c3ov c1ov                
MP3         c2ov                        
MP3=FULL         c2ov   c2o                    
MP4         c1ov                 c2o      
B2PLYP                           c2o      
Configuration interaction CID         c1ov     c1ov                  
CISD         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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Quadratic configuration interaction QCISD   c1ov     c1ov c1ov   c1ov                  
QCISD(T)         c1ov     c1ov                  
Coupled Cluster CCD         c1ov     c1ov                  
CCSD(T)         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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF c2ov c2ov c2ov c2ov c2ov c2ov
density functional B1B95 c1ov c1ov        
B3LYP c2ov c2ov c2ov c2ov c2ov c2ov
Moller Plesset perturbation MP2 c2ov c1ov c2ov c2ov c2ov c2ov

Single point energy calculations (select basis sets)
6-311+G(3df,2p) cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
Moller Plesset perturbation MP2FC// HF/6-31G*   c2e c2e     c2e
MP2FC// B3LYP/6-31G*   c1e        
MP2FC// MP2FC/6-31G* c1e c1e c1e c1e c1e c1e
MP4// MP2/6-31G* c1e          
Coupled Cluster CCSD// HF/6-31G*     c1e     c1e
CCSD(T)// HF/6-31G*     c1e     c1e
CCSD// MP2FC/6-31G* c1e c1e c1e   c1e c1e
CCSD(T)// MP2FC/6-31G* c1e c1e c1e   c1e c1e

Barriers to internal rotation or inversion


Methods with predefined basis sets
semi-empirical AM1 s1c1t1

Methods with standard basis sets
3-21G 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
hartree fock HF s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
density functional BLYP     s1c1t1          
B3LYP s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1 s1c1t1
PBEPBE     s1c1t1   s1c1t1   s1c1t1  
3-21G 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
Moller Plesset perturbation MP2 s1c1t1   s1c1t1 s1c1t1   s1c1t1 s1c1t1  
Coupled Cluster CCSD(T)     s1c1t1          
3-21G 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
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.