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Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)

Isomers of FNS

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a FNS 13537387 Thionitrosyl fluoride   sketch of Thionitrosyl fluoride
b FSN 18820638 Thiazyl fluoride   sketch of Thiazyl fluoride
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical PM6
88.8 b
composite G1 NC
NC
G2MP2 NC
NC
G2 NC
NC
G3 NC
NC
G3B3 NC
NC
G4 NC
NC
CBS-Q NC
NC

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 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
ROHF                                     NC NC NC
density functional LSDA NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
BLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
B1B95 NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
B3LYPultrafine   NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
B3PW91 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
mPW1PW91 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
M06-2X NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
PBEPBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
PBEPBEultrafine   NC
NC
    NC
NC
NC
NC
NC
NC
NC
NC
 
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
PBE1PBE NC
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
HSEh1PBE NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
TPSSh NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
wB97X-D NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
B97D3 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
MP2=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
ROMP2                                     NC NC NC
MP3         NC
NC
  NC
NC
     
NC
NC
NC
NC
NC
NC
NC
        NC
NC
NC
NC
NC
NC
MP3=FULL   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
MP4   NC
NC
    NC
NC
      NC
NC
 
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
MP4=FULL   NC
NC
    NC
NC
      NC
NC
 
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
B2PLYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
B2PLYP=FULL NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
Configuration interaction CID   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
   
NC
 
NC

NC
        NC
NC
NC
NC
NC
NC
CISD   NC
NC
NC
NC
NC
NC
NC
NC
    NC
NC
   
NC
 
NC

NC
        NC
NC
NC
NC
NC
NC
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
Quadratic configuration interaction QCISD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
QCISD(T)         NC
NC
    NC
NC
   
NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
QCISD(T)=FULL         NC
NC
  NC
NC
     
NC
  NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
QCISD(TQ)        
NC
 
NC
         
NC

NC
 
NC
         
QCISD(TQ)=FULL        
NC
 
NC
         
NC
   
NC
         
Coupled Cluster CCD   NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
  NC
NC
NC
NC
  NC
NC
NC
NC
NC
NC
CCSD         NC
NC
        NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
CCSD=FULL         NC
NC
        NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC NC
NC
NC
NC
NC
NC
CCSD(T)         NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC

NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
CCSD(T)=FULL         NC
NC
         
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
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

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 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
density functional LSDA                
NC
BLYP                
NC
B1B95                
NC
B3LYP NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
B3LYPultrafine                
NC
B3PW91                
NC
mPW1PW91                
NC
M06-2X                
NC
PBEPBE                
NC
PBEPBEultrafine                
NC
PBE1PBE                
NC
HSEh1PBE                
NC
TPSSh                
NC
wB97X-D NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
B97D3                
NC
Moller Plesset perturbation MP2 NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
NC
   
NC
MP2=FULL                
NC
MP3                
NC
MP3=FULL                
NC
MP4                
NC
MP4=FULL                
NC
B2PLYP                
NC
B2PLYP=FULL                
NC
Configuration interaction CID                
NC
CISD                
NC
Quadratic configuration interaction QCISD                
NC
QCISD(T)                
NC
QCISD(T)=FULL                
NC
QCISD(TQ)                
NC
Coupled Cluster CCD                
NC
CCSD                
NC
CCSD=FULL                
NC
CCSD(T)                
NC
CCSD(T)=FULL                
NC
NC = not calculated
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.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section Calculated; Vibrations; Scale Factors; Scale factors to list vibrational scaling factors.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to calculate a vibrational scaling factor for a given set of molecules.