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

Isomers of C4H3ClO

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C4H3ClO 3187948 Furan, 2-chloro   sketch of Furan, 2-chloro
b C4H3ClO 50689173 Furan,3-chloro   sketch of Furan,3-chloro
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
149.3 b
PM6
86.2 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 aug-cc-pVDZ daug-cc-pVTZ
hartree fock HF NC NC NC NC NC NC NC NC NC NC   NC NC NC NC
NC
density functional LSDA 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  
B1B95 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  
B3LYPultrafine   NC     NC NC NC NC       NC NC NC NC  
B3PW91 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  
M06-2X 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  
PBEPBEultrafine   NC     NC NC NC NC       NC NC NC NC  
PBE1PBE 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  
TPSSh   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  
B97D3                     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 daug-cc-pVTZ
Moller Plesset perturbation MP2 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  
MP3         NC   NC           NC NC    
MP3=FULL   NC NC NC NC NC NC NC NC NC   NC NC NC NC  
MP4   NC                     NC NC NC  
MP4=FULL   NC     NC       NC       NC   NC  
B2PLYP 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  
Configuration interaction CID   NC NC NC NC     NC                
CISD   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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   NC NC NC NC NC NC NC NC NC   NC NC NC NC  
QCISD(T)         NC     NC         NC   NC  
QCISD(T)=FULL         NC               NC   NC  
Coupled Cluster CCD   NC NC NC NC NC NC NC NC NC   NC NC NC NC  
CCSD         NC         NC   NC NC NC NC  
CCSD=FULL         NC         NC   NC NC      
CCSD(T)         NC NC   NC         NC   NC  
CCSD(T)=FULL         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 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 NC NC NC NC NC NC     NC
density functional B3LYP NC NC NC NC NC NC     NC
PBEPBE                 NC
wB97X-D NC NC NC NC NC NC      
Moller Plesset perturbation MP2 NC NC   NC NC 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.