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Completed calculations for NF2 (Difluoroamino radical)

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 ov
composite G1 e
G2MP2 e
G2 e
G3 e
G3B3 e
G3MP2 e
G4 e
CBS-Q 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov ov
ROHF   ov ov   ov ov ov ov         ov ov       ov  
density functional LSDA ov ov ov ov ov ov ov ov ov ov     ov ov   ov   ov  
BLYP ov ov ov ov ov ov ov ov 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 ov ov   ov ov ov  
B3LYPultrafine         ov   ov             ov     ov    
B3PW91 ov ov ov ov ov ov ov ov ov ov     ov ov   ov   ov  
mPW1PW91 ov ov ov ov ov ov ov ov ov ov     ov ov   ov   ov  
M06-2X     ov   ov           ov                
PBEPBE ov ov     ov ov ov ov ov ov ov   ov ov       ov  
PBEPBEultrafine         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   ov   ov   ov ov   ov     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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 ov ov ov ov ov ov ov ov ov ov   ov ov ov   ov   ov  
MP2=FULL ov ov     ov ov ov ov ov       ov     ov      
PMP2         o   o                        
MP3         ov   ov                        
MP3=FULL         ov   ov                        
MP4         ov                 ov          
B2PLYP         ov   ov             ov          
B2PLYP=FULL   ov     ov   ov                        
B2PLYP=FULLultrafine         ov               ov ov     ov    
Configuration interaction CID         ov                            
CISD   o     ov 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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   ov     ov ov ov ov ov       ov            
QCISD(T)         ov                            
Coupled Cluster CCD         ov                            
CCSD         ov                            
CCSD(T)         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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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 ov ov ov ov ov ov     ov
density functional B1B95 ov ov              
B3LYP ov ov ov ov ov ov     ov
PBEPBE                 ov
Moller Plesset perturbation MP2 ov ov ov ov ov 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 e
MP4// HF/6-31G* e e e     e
MP4// B3LYP/6-31G*   e e     e
MP4// MP2/6-31G* e   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     e
CCSD(T)//B3LYP/6-31G(2df,p)     e     e
CCSD// MP2FC/6-31G* e e e e e e
CCSD(T)// MP2FC/6-31G* e 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.