Table 1 A comparison of experimental, G4MP2, and G4 dehydrogenation enthalpies for known LOHC molecules.

From: Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers

Entry

Molecule

∆H (G4MP2)

∆H (G4)

∆H (Expt)

Error (G4MP2)

Error (G4)

1

Benzene

62.5

57.7

68.624

6.1

10.9

2

Toluene

62.4

66.4

68.324

5.9

1.9

3

Indole

49.9

54.0

56.674

6.7

2.5

4

1,3-diazine

50.0

53.5

60.175

10.1

6.6

5

1,4-diazene

52.6

54.8

56.976

4.3

2.1

6

Aminobenzene

49.7

61.6

64.070

14.3

2.4

7

Pyridine

56.9

60.7

62.375

5.4

1.6

8

Pyrrole

49.3

53.1

56.175

6.8

3.0

9

Phenol

60.9

64.8

61.075

0.1

−3.8

10

Formonitrile*

69.4

72.5

79.169

9.6

6.7

11

Acetonitrile*

56.4

58.6

55.969

−0.6

−2.7

12

Oxalonitrile*

74.8

78.5

80.769

5.9

2.3

13

Furan*

67.7

72.2

74.769

7.0

2.6

14

Butanenitrile*

55.8

57.7

62.869

7.1

5.1

  1. All energies are given in units of kJ/mol H2. G4MP2 and G4 enthalpies are calculated at 298 K and 1 atm. We note that data for 1,3-diazine, pyridine, pyrrole, and phenol can be found in the supplementary information of the reference cited75. For species marked with an asterisk (*), the experimental dehydrogenation enthalpy was calculated from enthalpies of formations of reactants and products, obtained from the Pedley Dataset69. Errors are reported as the difference between experimental and computational values.
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