. Author manuscript; available in PMC: 2014 Aug 1.

Published in final edited form as: J Phys Org Chem. 2013 May 28;26(8):613–625. doi: 10.1002/poc.3140

Table 2. Calculated G3 absolute enthalpies, Gibbs free energies (in Hartree, E_h)^a and experimental standard molar enthalpies of formation in the gas phase, at T = 298.15 K, (kJ mol^-1) of the aminoethenes and auxiliary atoms and molecules used in this work.

Atom/Molecule

H_G3

G_G3

Δ_{f} H_{m}^{o} (g)

Ethene

-78.503417

-78.528268

(52.5 ± 0.3)^[32]

Aminoethene

-133.824649

-133.854245

–

1,1-Diaminoethene

-189.151144

-189.183510

–

(E)-1,2-Diaminoethene

-189.135585

-189.168850

–

(Z)-1,2-Diaminoethene

-189.139845

-189.172926

–

Carbon (C(³P))

-37.825356

–

(716.67 ± 0.46)^[33]

Hydrogen (H(²S))

-0.498642

–

(217.999 ± 0.006)^[33]

Nitrogen (N(⁴S))

-54.561982

–

(472.68 ± 0.10)^[33]

Methane

-40.453810

–

-(74.4 ± 0.4)^[32]

Methylamine

-95.755734

–

-(23.4 ± 1.0)^[32]

Benzene

-232.046754

–

(82.6 ± 0.7)^[32]

Aminobenzene (aniline)

-287.368546

–

(87.1 ± 1.1)^[32]

Atomic unit of energy. 1 E_h= 2625.49964 kJ mol^-1.

Table 2. Calculated G3 absolute enthalpies, Gibbs free energies (in Hartree, Eh)a and experimental standard molar enthalpies of formation in the gas phase, at T = 298.15 K, (kJ mol-1) of the aminoethenes and auxiliary atoms and molecules used in this work.

Table 2. Calculated G3 absolute enthalpies, Gibbs free energies (in Hartree, E_h)^a and experimental standard molar enthalpies of formation in the gas phase, at T = 298.15 K, (kJ mol^-1) of the aminoethenes and auxiliary atoms and molecules used in this work.