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III.F.2.

Completed calculations for NF (nitrogen fluoride)

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 s1o s2ov
PM3 s2ov
composite G1 s1e s2e
G2MP2 s1e s2e
G2 s1e s2e
G3 s1e s2e
G3B3 s1e s2e
G3MP2 s1e
G4 s1e s2e
CBS-Q s1e s2e

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 cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
ROHF   s1o     s1ov s1o s1ov s1o         s1ov s1ov         s1ov    
density functional LSDA s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov s2ov s2ov   s1ov s2ov    
SVWN   s1ov s2ov     s1ov s2o   s1ov s2ov                            
BLYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov     s1ov s2ov    
B1B95 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov    
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov
B3LYPultrafine         s1ov s2ov                       s1ov s2ov        
B3PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov     s1ov s2ov    
mPW1PW91 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov     s1ov s2ov s1ov s2ov   s1ov     s1ov s2ov    
M06-2X         s1ov s2ov                                
PBEPBE s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov    
PBEPBEultrafine         s1ov                                
PBE1PBE         s1ov s2ov                                
HSEh1PBE         s1ov                                
TPSSh         s1ov s2ov   s1ov s2ov                            
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov   s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov
MP2=FULL s2ov s1ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov     s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov   s2ov s1ov s1ov
PMP2         s1o   s1o                            
MP3         s1ov s2ov   s1o s2o                            
MP3=FULL         s1ov s2ov   s1ov s2ov                            
MP4   s2ov     s1ov s2ov     s1ov s2ov         s1ov              
B2PLYP         s1ov s2ov                 s1ov s2ov              
Configuration interaction CID   s2ov s2ov s2ov s1ov s2ov     s1ov s2ov                          
CISD   s1o s2ov s2ov s2ov s1ov s2ov s1o   s2ov                          
Quadratic configuration interaction QCISD   s1ov s2ov s2ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s2ov     s1ov s2ov s1ov s2ov         s1ov s2ov    
QCISD(T)         s1ov s2ov     s1ov         s2ov s2ov   s2ov s2ov   s2ov    
Coupled Cluster CCD   s2ov s2ov s2ov s1ov s2ov s2ov s2ov s1ov s2ov s2ov s2ov     s1ov s2ov s2ov   s2ov s2ov   s2ov    
CCSD         s1ov s2ov     s1ov                          
CCSD(T)   s1ov     s1ov s2ov s1ov s1ov s1ov s1ov   s1ov   s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s2ov s2ov s1ov s2ov s1ov s1ov
CCSD(T)=FULL         s1ov s2ov               s1ov s1ov s2ov s1ov s1ov s2ov s1ov s1ov s1ov

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
density functional B1B95   s1ov        
B3LYP s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov
Moller Plesset perturbation MP2 s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov s1ov s2ov

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* s1e s1e s1e s1e s1e s1e
MP2FC// B3LYP/6-31G* s1e s1e s1e s1e s1e s1e
MP2FC// MP2FC/6-31G* s1e s1e s1e s1e s2e s1e
MP4// HF/6-31G* s1e   s1e     s1e
MP4// B3LYP/6-31G*   s1e s1e     s1e
MP4// MP2/6-31G* s1e   s1e     s1e
Coupled Cluster CCSD// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD(T)// HF/6-31G* s1e s1e s1e s1e s1e s1e
CCSD// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)// B3LYP/6-31G* s1e s1e s1e s1e   s1e
CCSD(T)//B3LYP/6-31G(2df,p)     s1e     s1e
CCSD// MP2FC/6-31G* s1e s1e s1e s1e s2e s1e
CCSD(T)// MP2FC/6-31G* s1e s1e s1e s1e s2e s1e
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.