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 FO2 (Dioxygen monofluoride)

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 o
composite G3B3 e

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   dnf dnf dnf o dnf o dnfv   dnf   ov   dnf     dnf
ROHF   o     o o o o         o o     o
density functional LSDA ov                                
SVWN   ov     ov   ov         ov          
BLYP   ov ov ov ov ov o o         ov ov     ov
B1B95                                 ov
B3LYP   ov ov ov ov ov ov ov   ov   ov o o ov   o
B3LYPultrafine             ov                 o  
B3PW91 ov ov ov ov ov ov ov ov   ov     ov        
mPW1PW91   ov     ov     ov           ov     ov
M06-2X     ov   ov                        
PBEPBE                                 ov
PBE1PBE         ov                        
HSEh1PBE   ov     ov   ov             ov      
TPSSh         ov   ov     ov       ov      
wB97X-D     ov   ov   ov   ov     ov ov ov   ov  
B97D3   ov     ov   o   ov             ov  
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   ov ov ov ov ov ov ov       o ov ov     ov
MP2=FULL   o       ov ov ov             ov    
PMP2         o   o                    
MP3             o                    
MP3=FULL         ov   ov                    
MP4         o                 ov      
B2PLYP         ov                 ov      
Configuration interaction CID         o                        
CISD   o     ov                        
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   o       ov ov o         ov       o
QCISD(T)         o                        
Coupled Cluster CCD         ov                        
CCSD(T)         o                 o     o
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
density functional B1B95   ov        

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* e e e e e e
MP2FC// B3LYP/6-31G* e e e e e e
MP2FC// MP2FC/6-31G*   e e e e e
MP4// HF/6-31G*   e       e
MP4// B3LYP/6-31G*           e
MP4// MP2/6-31G*           e
Coupled Cluster CCSD// HF/6-31G* e e e e e e
CCSD(T)// HF/6-31G* e e e e e e
CCSD// B3LYP/6-31G* e e e     e
CCSD(T)// B3LYP/6-31G*   e e     e
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G*   e e e e e
CCSD(T)// MP2FC/6-31G*   e e e e e
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.