Selected ATcT [1, 2] enthalpy of formation based on version 1.124 of the Thermochemical Network [3]

This version of ATcT results was generated by additional expansion of version 1.122x [4] to include additional information relevant to the study of thermophysical and thermochemical properties of CH2 and CH3 using nonrigid rotor anharmonic oscillator (NRRAO) partition functions [5], the development and benchmarking of a state-of-the-art computational approach that aims to reproduce total atomization energies of small molecules within 10–15 cm^-1 [6], as well as the study of the reversible reaction C₂H₃ + H₂ ⇌ C₂H₄ + H ⇌ C₂H₅ [7]

Silicon atom trication

Formula: [Si]+3 (g)

CAS RN: 14175-56-5

ATcT ID: 14175-56-5*0

SMILES: [Si+3]

InChI: InChI=1S/Si/q+3

InChIKey: SATIFLZDWYYRRT-UHFFFAOYSA-N

Hills Formula: Si1+3

2D Image:

Aliases: [Si]+3; Silicon atom trication; Silicon atom ion (3+); Atomic silicon trication; Atomic silicon ion (3+); Monosilicon trication; Monosilicon ion (3+); Monsilicon trication; Monsilicon ion (3+); Silicon trication; Silicon ion (3+)

Relative Molecular Mass: 28.08385 ± 0.00030

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
6045.60	6048.58	± 0.59	kJ/mol

3D Image of [Si]+3 (g)

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Top contributors to the provenance of Δ_fH° of [Si]+3 (g)

The 20 contributors listed below account for 90.0% of the provenance of Δ_fH° of [Si]+3 (g).

Please note: The list is limited to 20 most important contributors or, if less, a number sufficient to account for 90% of the provenance. The Reference acts as a further link to the relevant references and notes for the measurement. The Measured Quantity is normaly given in the original units; in cases where we have reinterpreted the original measurement, the listed value may differ from that given by the authors. The quoted uncertainty is the a priori uncertainty used as input when constructing the initial Thermochemical Network, and corresponds either to the value proposed by the original authors or to our estimate; if an additional multiplier is given in parentheses immediately after the prior uncertainty, it corresponds to the factor by which the prior uncertainty needed to be multiplied during the ATcT analysis in order to make that particular measurement consistent with the prevailing knowledge contained in the Thermochemical Network.

Contribution (%)	TN ID	Reaction	Measured Quantity	Reference
11.3	7425.1	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -385.98 ± 0.19 kcal/mol	Wise 1963, Wise 1963, Wise 1962
8.5	7368.2	Si (cr,l) → Si (g)	Δ_rG°(1525 K) = 231.1 ± 2.0 kJ/mol	Batdorf 1959, 3rd Law
7.7	7467.1	SiH3SiH3 (g) → 2 Si (cr,l) + 3 H2 (g)	Δ_rH°(298.15 K) = -19.1 ± 0.6 (×1.576) kcal/mol	Gunn 1961, est unc
6.9	7431.1	SiH4 (g) → Si (cr,l) + 2 H2 (g)	Δ_rH°(298.15 K) = -8.3 ± 0.5 kcal/mol	Gunn 1961, Gurvich TPIS, est unc
6.2	7422.8	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.92 ± 0.30 kcal/mol	Karton 2011
6.1	7403.6	SiO2 (cr,l) + Si (cr,l) → 2 SiO (g)	Δ_rG°(1618 K) = 37.94 ± 0.29 kcal/mol	Ramstad 1961, 3rd Law, Gurvich TPIS
5.3	7395.10	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 190.23 ± 0.30 kcal/mol	Karton 2011
5.3	7395.5	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 189.99 ± 0.30 kcal/mol	Feller 2008
4.9	525.1	SiF4 (g) + 2 H2O (cr,l) → Si (cr,l) + O2 (g) + 4 HF (aq, 5 H2O)	Δ_rH°(298.15 K) = 899.77 ± 1.20 kJ/mol	Paulechka 2020, Vorobev 1960, Hummel 1959, Johnson 1987, Good 1964, Good 1964, Johnson 1973
3.5	7422.7	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 566.39 ± 0.40 kcal/mol	Karton 2011
3.2	7425.3	Si (cr,l) + 2 F2 (g) → SiF4 (g)	Δ_rH°(298.15 K) = -1615.78 ± 0.46 (×3.221) kJ/mol	Johnson 1986, Johnson 1986
3.2	7368.3	Si (cr,l) → Si (g)	Δ_rH°(1932 K) = 393.1 ± 2.5 (×1.297) kJ/mol	Drowart 1960, 2nd Law, Gurvich TPIS
3.0	7395.9	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 190.42 ± 0.40 kcal/mol	Karton 2011
2.9	7422.10	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.89 ± 0.44 kcal/mol	Martin 1999d, note unc
2.8	7386.1	Si (cr,l) + O2 (g) → SiO2 (cr,l)	Δ_rH°(298.15 K) = -217.58 ± 0.35 (×1.164) kcal/mol	Good 1964, Good 1964, Good 1962, King 1951
2.0	7403.8	SiO2 (cr,l) + Si (cr,l) → 2 SiO (g)	Δ_rG°(1403 K) = 54.5 ± 0.5 kcal/mol	Emons 1972, 3rd Law
1.8	7368.6	Si (cr,l) → Si (g)	Δ_rG°(1850 K) = 44.05 ± 0.50 (×2.044) kcal/mol	Grieveson 1960, 3rd Law, est unc
1.7	7422.6	SiF4 (g) → Si (g) + 4 F (g)	Δ_rH°(0 K) = 565.90 ± 0.56 kcal/mol	Karton 2011
1.5	7395.8	SiO (g) → Si (g) + O (g)	Δ_rH°(0 K) = 190.28 ± 0.56 kcal/mol	Karton 2011
1.3	7368.10	Si (cr,l) → Si (g)	Δ_rG°(1900 K) = 43.5 ± 1.2 kcal/mol	Davis 1961a, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [Si]+3 (g)

Please note: The correlation coefficients are obtained by renormalizing the off-diagonal elements of the covariance matrix by the corresponding variances.
The correlation coefficient is a number from -1 to 1, with 1 representing perfectly correlated species, -1 representing perfectly anti-correlated species, and 0 representing perfectly uncorrelated species.

Correlation Coefficent (%)	Species Name	Formula	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
99.9	Silicon atom tetracation	[Si]+4 (g)	10401.12	10404.11	± 0.59	kJ/mol	28.08331 ± 0.00030	22537-24-2*0
99.9	Silicon atom dication	[Si]+2 (g)	2814.02	2817.00	± 0.59	kJ/mol	28.08440 ± 0.00030	14175-55-4*0
99.9	Silicon cation	Si+ (g)	1236.89	1241.01	± 0.59	kJ/mol	28.08495 ± 0.00030	14067-07-3*0
99.9	Silicon	Si (g)	450.37	454.70	± 0.59	kJ/mol	28.08550 ± 0.00030	7440-21-3*0
99.9	Silicon anion	Si- (g)	316.30	319.28	± 0.59	kJ/mol	28.08605 ± 0.00030	14337-02-1*0
83.8	Disilane	SiH3SiH3 (g)	92.2	76.1	± 1.4	kJ/mol	62.21864 ± 0.00073	1590-87-0*0
83.7	Silane	SiH4 (g)	42.75	33.13	± 0.66	kJ/mol	32.11726 ± 0.00041	7803-62-5*0
77.3	Silylidyne	SiH (g)	371.31	373.11	± 0.76	kJ/mol	29.09344 ± 0.00031	13774-94-2*0
73.2	Disilicon	Si2 (g)	587.5	591.4	± 1.6	kJ/mol	56.17100 ± 0.00060	12597-35-2*0
69.5	Disilanyl	SiH3SiH2 (g)	242.7	230.6	± 1.6	kJ/mol	61.21070 ± 0.00069	73151-72-1*0

Most Influential reactions involving [Si]+3 (g)

Please note: The list, which is based on a hat (projection) matrix analysis, is limited to no more than 20 largest influences.

Influence Coefficient	TN ID	Reaction	Measured Quantity	Reference
1.000	7371.1	[Si]+2 (g) → [Si]+3 (g)	Δ_rH°(0 K) = 270139.3 ± 0.7 cm-1	Martin 1983a, Toresson 1960a, Moore 1970
1.000	7372.1	[Si]+3 (g) → [Si]+4 (g)	Δ_rH°(0 K) = 364093.1 ± 0.6 cm-1	Martin 1983a, Toresson 1960, Moore 1970

References

1		B. Ruscic, R. E. Pinzon, M. L. Morton, G. von Laszewski, S. Bittner, S. G. Nijsure, K. A. Amin, M. Minkoff, and A. F. Wagner, Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited. J. Phys. Chem. A 108, 9979-9997 (2004) [DOI: 10.1021/jp047912y]
2		B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, Active Thermochemical Tables: Thermochemistry for the 21^st Century. J. Phys. Conf. Ser. 16, 561-570 (2005) [DOI: 10.1088/1742-6596/16/1/078]
3		B. Ruscic and D. H. Bross, Active Thermochemical Tables (ATcT) values based on ver. 1.124 of the Thermochemical Network, Argonne National Laboratory, Lemont, Illinois 2022; available at ATcT.anl.gov [DOI: 10.17038/CSE/1885923]
4		Y. Ren, L. Zhou, A. Mellouki, V. Daële, M. Idir, S. S. Brown, B. Ruscic, Robert S. Paton, M. R. McGillen, and A. R. Ravishankara, Reactions of NO3 with Aromatic Aldehydes: Gas-Phase Kinetics and Insights into the Mechanism of the Reaction. Atmos. Chem. Phys. 21, 13537-13551 (2021) [DOI: 10.5194/acp2021-228]
5		B. Ruscic and D. H. Bross, Active Thermochemical Tables: The Thermophysical and Thermochemical Properties of Methyl, CH3, and Methylene, CH2, Corrected for Nonrigid Rotor and Anharmonic Oscillator Effects. Mol. Phys. e1969046 (2021) [DOI: 10.1080/00268976.2021.1969046]
6		J. H. Thorpe, J. L. Kilburn, D. Feller, P. B. Changala, D. H. Bross, B. Ruscic, and J. F. Stanton, Elaborated Thermochemical Treatment of HF, CO, N2, and H2O: Insight into HEAT and Its Extensions J. Chem. Phys. 155, 184109 (2021) [DOI: 10.1063/5.0069322]
7		T. L. Nguyen, D. H. Bross, B. Ruscic, G. B. Ellison, and J. F. Stanton, Mechanism, Thermochemistry, and Kinetics of the Reversible Reactions: C2H3 + H2 ⇌ C2H4 + H ⇌ C2H5. Faraday Discuss. , (Advance Article) (2022) [DOI: 10.1039/D1FD00124H]
8		B. Ruscic, Uncertainty Quantification in Thermochemistry, Benchmarking Electronic Structure Computations, and Active Thermochemical Tables. Int. J. Quantum Chem. 114, 1097-1101 (2014) [DOI: 10.1002/qua.24605]
9		B. Ruscic and D. H. Bross, Thermochemistry Computer Aided Chem. Eng. 45, 3-114 (2019) [DOI: 10.1016/B978-0-444-64087-1.00001-2]

Formula

The aggregate state is given in parentheses following the formula, such as: g - gas-phase, cr - crystal, l - liquid, etc.

Uncertainties

The listed uncertainties correspond to estimated 95% confidence limits, as customary in thermochemistry (see, for example, Ruscic [8,9]).
Note that an uncertainty of ± 0.000 kJ/mol indicates that the estimated uncertainty is < ± 0.000₅ kJ/mol.

Website Functionality Credits

The reorganization of the website was developed and implemented by David H. Bross (ANL).
The find function is based on the complete Species Dictionary entries for the appropriate version of the ATcT TN.
The molecule images are rendered by Indigo-depict.
The XYZ renderings are based on Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/.

Acknowledgement

This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences under Contract No. DE-AC02-06CH11357.