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Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)

Isomers of C3H6S3

17 10 10 15 39
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   sketch of Carbonotrithioic acid, dimethyl ester
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets

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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 0.0 a
107.4 b
0.0 a
-0.3 b
0.0 a
-9.7 b
0.0 a
-12.7 b
0.0 a
-8.0 b
0.0 a
-8.6 b
0.0 a
-7.5 b
0.0 a
-7.7 b
0.0 a
-7.7 b
0.0 a
-11.6 b
  0.0 a
-4.8 b
0.0 a
-10.4 b
0.0 a
-16.2 b
0.0 a
-12.4 b
0.0 a
-6.9 b
0.0 a
-9.7 b
density functional LSDA         0.0 a
-9.4 b
0.0 a
-9.0 b
0.0 a
-7.0 b
0.0 a
-5.2 b
0.0 a
-6.4 b
0.0 a
-8.3 b
      0.0 a
-9.3 b
0.0 a
-9.1 b
0.0 a
-4.5 b
 
BLYP 0.0 a
9.3 b
    0.0 a
-46.5 b
0.0 a
-48.3 b
0.0 a
-47.7 b
0.0 a
-46.8 b
  0.0 a
-47.4 b
0.0 a
-48.3 b
      0.0 a
-47.1 b
0.0 a
-49.9 b
0.0 a
-44.0 b
 
B1B95 0.0 a
73.2 b
  0.0 a
-23.1 b
0.0 a
-30.6 b
0.0 a
-25.4 b
0.0 a
-46.9 b
0.0 a
-24.3 b
0.0 a
-48.6 b
0.0 a
-27.4 b
0.0 a
-26.8 b
      0.0 a
-26.9 b
0.0 a
-27.0 b
0.0 a
-20.6 b
 
B3LYP 0.0 a
37.5 b
0.0 a
-19.4 b
  0.0 a
-32.1 b
0.0 a
-32.5 b
0.0 a
-32.2 b
  0.0 a
-31.5 b
0.0 a
-31.9 b
0.0 a
-33.5 b
  0.0 a
-31.1 b
0.0 a
-35.0 b
0.0 a
-33.2 b
0.0 a
-34.6 b
0.0 a
-29.4 b
0.0 a
-32.8 b
B3LYPultrafine         0.0 a
-32.6 b
                      0.0 a
-32.9 b
B3PW91 0.0 a
40.0 b
0.0 a
-8.9 b
  0.0 a
-21.9 b
0.0 a
-21.1 b
0.0 a
-21.1 b
0.0 a
-19.8 b
  0.0 a
-20.5 b
0.0 a
-21.9 b
      0.0 a
-22.8 b
0.0 a
-22.3 b
0.0 a
-17.7 b
 
mPW1PW91 0.0 a
56.2 b
0.0 a
3.6 b
0.0 a
-13.9 b
0.0 a
-15.7 b
0.0 a
-8.4 b
0.0 a
-8.5 b
0.0 a
-7.2 b
0.0 a
-7.3 b
0.0 a
-14.5 b
0.0 a
-15.8 b
      0.0 a
-10.6 b
0.0 a
-16.2 b
0.0 a
-11.5 b
 
M06-2X     0.0 a
-8.6 b
  0.0 a
-12.1 b
                       
PBEPBE 0.0 a
15.9 b
0.0 a
-17.1 b
0.0 a
-29.0 b
0.0 a
-30.7 b
0.0 a
-30.4 b
0.0 a
-30.2 b
0.0 a
-28.7 b
0.0 a
-28.4 b
0.0 a
-29.3 b
0.0 a
-29.8 b
    0.0 a
-31.3 b
0.0 a
-30.3 b
0.0 a
-30.5 b
0.0 a
-25.7 b
 
PBEPBEultrafine         0.0 a
-30.6 b
                       
PBE1PBE         0.0 a
-12.5 b
                       
HSEh1PBE   0.0 a
-3.7 b
    0.0 a
-15.5 b
  0.0 a
-14.2 b
              0.0 a
-16.8 b
   
TPSSh         0.0 a
-28.9 b
  0.0 a
-27.5 b
    0.0 a
-29.7 b
        0.0 a
-29.9 b
   
wB97X-D     0.0 a
-9.6 b
  0.0 a
-9.6 b
  0.0 a
-8.7 b
  0.0 a
-10.0 b
    0.0 a
-9.4 b
  0.0 a
124.8 b
0.0 a
-12.7 b
  0.0 a
-11.1 b
B97D3   0.0 a
-25.5 b
    0.0 a
-38.8 b
  0.0 a
-36.9 b
  0.0 a
-37.8 b
  0.0 a
-40.3 b
      0.0 a
-39.9 b
  0.0 a
-38.2 b
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
25.3 b
0.0 a
-28.9 b
0.0 a
-37.8 b
0.0 a
-36.3 b
0.0 a
-23.8 b
0.0 a
-21.7 b
0.0 a
-20.3 b
0.0 a
-20.3 b
0.0 a
-15.0 b
0.0 a
-19.5 b
  0.0 a
-17.7 b
  0.0 a
-27.9 b
0.0 a
-20.3 b
   
MP2=FULL 0.0 a
25.4 b
      0.0 a
-24.0 b
    0.0 a
-19.9 b
0.0 a
-14.5 b
               
MP3         0.0 a
-5.6 b
  0.0 a
25.9 b
                   
MP3=FULL         0.0 a
-5.7 b
                       
B2PLYP         0.0 a
-30.0 b
  0.0 a
-28.0 b
  0.0 a
-27.0 b
          0.0 a
-30.4 b
   
B2PLYP=FULL   0.0 a
-24.1 b
    0.0 a
-30.1 b
  0.0 a
-28.2 b
                   
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 Def2TZVPP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         0.0 a
-21.2 b
0.0 a
-4.6 b
0.0 a
-12.8 b
0.0 a
-5.5 b
0.0 a
-13.1 b
0.0 a
-13.0 b
density functional B3LYP         0.0 a
-32.6 b
0.0 a
-28.9 b
0.0 a
-30.1 b
  0.0 a
-26.0 b
0.0 a
-29.0 b
Moller Plesset perturbation MP2         0.0 a
-36.2 b
0.0 a
-20.8 b
0.0 a
-29.3 b
0.0 a
-21.6 b
0.0 a
-32.9 b
0.0 a
-35.6 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.