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

Isomers of CHNS

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HSCN 463569 thiocyanic acid   sketch of thiocyanic acid
b HNCS 3129906 Isothiocyanic acid   sketch of Isothiocyanic acid
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
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 aug-cc-pVDZ aug-cc-pVTZ
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
density functional 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
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
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
B3LYPultrafine   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
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
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
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
PBEPBEultrafine   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
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
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
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
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
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
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
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
MP3         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
MP4   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
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
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
Configuration interaction CID   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    
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
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
QCISD(T)         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
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
CCSD         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
CCSD(T)         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
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

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 -67076.6 a
-67139.5 b
-67316.4 a
-67274.5 b
-67093.0 a
-67150.8 b
-67341.4 a
-67297.5 b
NC
NC
NC
NC
    NC
NC
density functional BLYP                 NC
NC
B1B95                 NC
NC
B3LYP -68739.0 a
-68817.1 b
-68902.9 a -68753.8 a
-68781.2 b
-68926.5 a NC
NC
NC
NC
    NC
NC
B3LYPultrafine                 NC
NC
B3PW91                 NC
NC
mPW1PW91                 NC
NC
M06-2X                 NC
NC
PBEPBE                 NC
NC
PBEPBEultrafine                 NC
NC
PBE1PBE                 NC
NC
HSEh1PBE                 NC
NC
TPSSh                 NC
NC
wB97X-D -68739.4 a
-68817.3 b
-68911.4 a -68755.9 a
-68828.6 b
-68936.6 a NC
NC
NC
NC
    NC
NC
B97D3                 NC
NC
Moller Plesset perturbation MP2 -67714.0 a -68348.7 a -67798.4 a -68430.2 a NC NC     NC
NC
MP2=FULL                 NC
NC
MP3                 NC
NC
MP3=FULL                 NC
NC
MP4                 NC
NC
MP4=FULL                 NC
NC
B2PLYP                 NC
NC
B2PLYP=FULL                 NC
NC
Configuration interaction CID                 NC
NC
CISD                 NC
NC
Quadratic configuration interaction QCISD                 NC
NC
QCISD(T)                 NC
NC
QCISD(T)=FULL                 NC
NC
Coupled Cluster CCD                 NC
NC
CCSD                 NC
NC
CCSD=FULL                 NC
NC
CCSD(T)                 NC
NC
CCSD(T)=FULL                 NC
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.