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

Isomers of C3H6S3

index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C3H6S3 291214 1,3,5-Trithiane   sketch of 1,3,5-Trithiane
b C3H6S3 2314489 Carbonotrithioic acid, dimethyl ester 0.0 sketch of Carbonotrithioic acid, dimethyl ester
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
semi-empirical AM1
0.0 b
PM3
0.0 b
PM6
0.0 b
MNDOd
0.0 b
composite G1
0.0 b
G2MP2
0.0 b
G2
0.0 b
G3
0.0 b
G3B3
0.0 b
G3MP2
0.0 b
G4
0.0 b

Methods with standard basis sets
STO-3G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ
density functional LSDA
0.0 b
 
0.0 b

0.0 b
 
0.0 b
     
B3LYP                
0.0 b
B3PW91        
0.0 b
       
mPW1PW91              
0.0 b
 
PBEPBE  
0.0 b

0.0 b
         
0.0 b
STO-3G 3-21G* 6-31G 6-31G* 6-31+G** 6-311G* cc-pVDZ cc-pVTZ aug-cc-pVDZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95  
0.0 b
       

Single point energy calculations (select basis sets)
cc-pVDZ
Moller Plesset perturbation MP2FC// B3LYP/6-31G*
0.0 b
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.