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

Isomers of C6H13N

2015 06 30 15:39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a C6H13N 108918 cyclohexanamine   sketch of cyclohexanamine
b C6H13N 109057 2-Methylpiperidine   sketch of 2-Methylpiperidine
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) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
density functional M06-2X     0.0 a
8.9 b
                     
TPSSh                   0.0 a
9.3 b
       
wB97X-D     0.0 a
12.2 b
  0.0 a
10.9 b
  0.0 a
19.8 b
  0.0 a
18.7 b
  0.0 a
21.7 b
0.0 a
19.8 b
0.0 a
19.5 b
0.0 a
20.9 b
B97D3   0.0 a
6.8 b
    0.0 a
7.5 b
      0.0 a
15.8 b
        0.0 a
18.7 b
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ
Moller Plesset perturbation MP2 0.0 a
-4.4 b
0.0 a
12.5 b
    0.0 a
12.6 b
0.0 a
17.4 b
0.0 a
20.6 b
0.0 a
16.9 b
0.0 a
21.7 b
    0.0 a
19.7 b
   
MP2=FULL     0.0 a
12.6 b
  0.0 a
12.5 b
0.0 a
17.3 b
0.0 a
20.3 b
0.0 a
17.2 b
      0.0 a
19.4 b
  0.0 a
24.5 b
MP3         0.0 a
13.5 b
                 
Configuration interaction CID   0.0 a
13.3 b
0.0 a
13.3 b
0.0 a
21.2 b
0.0 a
12.1 b
    0.0 a
15.5 b
           
CISD   0.0 a
12.9 b
0.0 a
12.9 b
0.0 a
20.9 b
0.0 a
11.8 b
    0.0 a
15.3 b
           
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
Moller Plesset perturbation MP2     0.0 a
24.5 b
0.0 a
17.2 b
0.0 a
24.1 b
0.0 a
24.1 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.