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

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 ov 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 e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G*     e     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.