Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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For example, if we wanted to calculate the enthalpy of formation of CH3Cl
we could use an atomization reaction:
CH3Cl = C + 3 H + Cl
or we could use an isogyric reaction:
CH3Cl + H2O = H2CO + HCl + H2
While the experimental uncertainties in the enthalpies of formation
of the products are very similar for both reactions,
the calculated reaction enthalpy is expected to be closer to experiment
for the second, isogyric, reaction.
The following list suggests, for each element, some species with well defined enthalpies of formation.
Enthalpies in kJ mol-1
Element | Species | Enthalpy 0K | unc. |
---|---|---|---|
H | H2 | 0.000 | 0.000 |
Li | LiH | 140.804 | 0.040 |
Be | Be | 319.753 | 5.000 |
B | BF3 | -1133.191 | 0.800 |
C | CO2 | -393.145 | 0.130 |
C | CO | -113.811 | 0.170 |
C | H2CO | -104.860 | 0.500 |
N | N2 | 0.000 | 0.000 |
N | NH3 | -38.946 | 0.350 |
O | O2 | 0.000 | 0.000 |
O | H2O | -238.902 | 0.029 |
F | F2 | 0.000 | 0.000 |
F | F | 77.274 | 0.300 |
Na | Na | 107.763 | 0.700 |
Na | Na2 | 144.587 | 1.200 |
Mg | Mg | 145.901 | 0.800 |
Al | AlF3 | -1205.600 | 2.500 |
Al | Al | 327.621 | 4.000 |
Si | SiF4 | -1609.489 | 0.800 |
Si | SiH4 | 43.920 | 1.500 |
P | P4 | 66.240 | 0.300 |
P | P | 315.663 | 1.000 |
P | PH3 | 13.400 | 1.700 |
S | S | 274.925 | 0.150 |
S | SO2 | -294.299 | 0.200 |
S | H2S | -17.677 | 0.500 |
Cl | Cl2 | 0.000 | 0.000 |
Cl | Cl | 119.629 | 0.008 |
Cl | HCl | -92.126 | 0.100 |
Br | Br2 | 45.705 | 0.110 |
Br | Br | 117.933 | 0.120 |