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

Isomers of CH4O3

17 10 10 15 39
index Species CAS number Name Relative experimental enthalpy (kJ mol-1) sketch
a HCOOHH2O 99 Formic acid water dimer   sketch of Formic acid water dimer
b H2OHCOOH 102 Water formic acid dimer 1   sketch of Water formic acid dimer 1
c H2OHCOOH 113 Water formic acid dimer 2   sketch of Water formic acid dimer 2
d HOCH2OOH 15932895 hydroxy methyl peroxide   sketch of hydroxy methyl peroxide
The calculated enthalpies include the calculated and scaled vibrational zero-point energy.
Methods with predefined basis sets
composite G4 0.0 a
17.7 b
14.0 c

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   0.0 a
45.5 b
43.0 c
    0.0 a
25.1 b
18.9 c
364.7 d
  0.0 a
20.1 b
14.5 c
      0.0 a
17.4 b
11.5 c
0.0 a
17.5 b
11.6 c
0.0 a
25.1 b
18.9 c
65.6 d
      0.0 a
17.0 b
11.5 c
  0.0 a
16.9 b
11.4 c
378.8 d
density functional BLYP         0.0 a
40.1 b
33.3 c
333.7 d
                           
B1B95 0.0 a
-9457.5 b
-9463.8 c
0.0 a
-3823.7 b
67.3 c
0.0 a
67.3 c
0.0 a
-190.3 b
-196.6 c
0.0 a
22.6 b
30.0 c
0.0 a
81.8 b
75.4 c
0.0 a
25.5 b
20.6 c
0.0 a
29.7 c
0.0 a
82.4 c
0.0 a
130.3 b
124.0 c
      0.0 a
127.4 b
121.0 c
0.0 a
363.1 b
356.7 c
0.0 a
211.2 b
204.9 c
  0.0 a
363.1 b
356.7 c
 
B3LYP   0.0 a
70.2 b
69.2 c
    0.0 a
38.2 b
30.9 c
  0.0 a
26.1 b
19.9 c
    0.0 a
35.8 b
28.8 c
350.9 d
  0.0 a
23.8 b
17.1 c
0.0 a
27.3 b
21.4 c
358.9 d
      0.0 a
23.4 b
17.0 c
355.5 d
   
B3LYPultrafine   0.0 a
70.2 b
69.2 c
    0.0 a
38.1 b
30.9 c
  0.0 a
26.0 b
19.9 c
        0.0 a
23.8 b
17.1 c
        0.0 a
23.2 b
16.7 c
   
M06-2X     0.0 a
69.5 b
69.0 c
316.1 d
  0.0 a
37.1 b
29.6 c
                           
PBEPBE   0.0 a
87.0 b
86.1 c
    0.0 a
45.0 b
37.6 c
  0.0 a
30.3 b
23.9 c
        0.0 a
28.5 b
21.4 c
        0.0 a
27.9 b
21.2 c
   
PBEPBEultrafine   0.0 a
87.0 b
86.2 c
    0.0 a
45.0 b
37.6 c
  0.0 a
30.2 b
23.7 c
        0.0 a
28.5 b
21.4 c
        0.0 a
27.9 b
21.0 c
   
PBE1PBE         0.0 a
32.5 c
                           
HSEh1PBE   0.0 a
40.9 b
33.1 c
        0.0 a
40.9 b
33.1 c
              0.0 a
40.9 b
33.1 c
       
TPSSh         0.0 a
40.2 b
33.0 c
322.5 d
  0.0 a
22.1 c
333.3 d
    0.0 a
37.9 b
30.9 c
333.2 d
        0.0 a
30.6 b
24.8 c
337.0 d
       
wB97X-D     0.0 a
66.1 b
64.6 c
302.5 d
  0.0 a
37.0 b
31.4 c
342.8 d
  0.0 a
27.5 b
356.3 d
  0.0 a
33.0 b
27.9 c
367.1 d
      0.0 a
28.8 b
361.6 d
0.0 a
27.5 b
356.3 d
0.0 a
29.3 b
23.1 c
359.7 d
  0.0 a
26.0 b
19.0 c
358.2 d
   
B97D3   0.0 a
74.1 b
73.5 c
313.5 d
    0.0 a
39.1 b
32.4 c
344.6 d
  0.0 a
26.8 b
20.4 c
354.9 d
  0.0 a
33.0 b
27.6 c
367.3 d
  0.0 a
24.6 b
17.9 c
361.3 d
  0.0 a
28.1 b
22.4 c
361.8 d
  0.0 a
29.1 b
23.6 c
360.1 d
  0.0 a
24.2 b
17.9 c
357.4 d
   
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   0.0 a
52.2 b
53.2 c
    0.0 a
32.9 b
27.1 c
368.0 d
  0.0 a
23.4 b
18.6 c
0.0 a
31.4 b
26.6 c
377.2 d
      0.0 a
23.1 b
17.3 c
0.0 a
23.6 b
19.4 c
377.6 d
           
MP3             0.0 a
28.7 b
23.0 c
                       
MP3=FULL         0.0 a
30.0 b
24.1 c
347.3 d
  0.0 a
22.2 b
17.0 c
354.6 d
                       
B2PLYP         0.0 a
36.2 b
29.4 c
                  0.0 a
28.2 b
22.4 c
365.3 d
       
Coupled Cluster CCSD(T)   0.0 a
50.1 c
    0.0 a
1891.3 b
24.9 c
                           
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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                 0.0 a
17.7 b
12.3 c
381.2 d
density functional B1B95 0.0 a
41.7 b
38.7 c
0.0 a
29.3 b
             
B3LYP                 0.0 a
25.7 b
19.5 c
358.3 d
PBEPBE                 0.0 a
30.8 b
24.4 c
348.5 d
Moller Plesset perturbation MP2                 0.0 a
24.8 b
19.2 c
377.1 d
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.