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

Isomers of C7H10

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C7H10 498668 Norbornene   sketch of Norbornene
b CH(C2H3)3 26456633 trivinyl methane   sketch of trivinyl methane
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G3 NC
G3B3 NC
CBS-Q 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 daug-cc-pVTZ
hartree fock HF NC 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 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 NC NC  
B3LYP 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  
B3PW91 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  
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 NC  
PBEPBEultrafine   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  
HSEh1PBE 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  
wB97X-D 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  
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 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  
MP3         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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   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        
CCSD         NC               NC        
CCSD=FULL         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 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
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.