Selected ATcT [1, 2] enthalpy of formation based on version 1.172 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.156 to include species relevant to a study of photodissociation of formamide[4].

Hydroxysilyl anion

Formula: [SiH2OH]- (g, anti)

CAS RN: 78450-47-2

ATcT ID: 78450-47-2*2

SMILES: [SiH2-]O

InChI: InChI=1S/H3OSi/c1-2/h1H,2H2/q-1

InChIKey: XSABLQFOLDWBBJ-UHFFFAOYSA-N

Hills Formula: H3O1Si1-

2D Image:

Aliases: [SiH2OH]-; Hydroxysilyl anion; Hydroxysilyl ion (1-); SiH2OH-

Relative Molecular Mass: 47.10927 ± 0.00047

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-218.9	-226.8	± 2.7	kJ/mol

3D Image of [SiH2OH]- (g, anti)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [SiH2OH]- (g, anti)

The 20 contributors listed below account only for 87.8% of the provenance of Δ_fH° of [SiH2OH]- (g, anti).
A total of 27 contributors would be needed to account for 90% of the provenance.

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
9.2	8753.4	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = 40 ± 300 cm-1	Ruscic W1RO
8.6	8753.2	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = -6 ± 310 cm-1	Ruscic G4
8.3	8753.1	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = -2 ± 315 cm-1	Ruscic G3X
6.7	8753.3	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = -31 ± 350 cm-1	Ruscic CBS-n
5.8	8746.4	[SiH2OH]- (g, syn) → SiH2OH (g)	Δ_rH°(0 K) = 1.186 ± 0.050 eV	Ruscic W1RO
5.6	8748.4	[SiH2OH]- (g, syn) → Si (g) + O (g) + 3 H (g)	Δ_rH°(0 K) = 374.20 ± 1.50 kcal/mol	Ruscic W1RO
5.1	8753.5	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = 105 ± 400 cm-1	Ruscic anh
4.9	8748.2	[SiH2OH]- (g, syn) → Si (g) + O (g) + 3 H (g)	Δ_rH°(0 K) = 373.78 ± 1.60 kcal/mol	Ruscic G4
4.8	8751.4	[SiH2OH]- (g, syn) → [SiH3O]- (g)	Δ_rH°(0 K) = -22.31 ± 1.2 kcal/mol	Ruscic W1RO
4.2	8748.1	[SiH2OH]- (g, syn) → Si (g) + O (g) + 3 H (g)	Δ_rH°(0 K) = 374.43 ± 1.72 kcal/mol	Ruscic G3X
4.0	8751.2	[SiH2OH]- (g, syn) → [SiH3O]- (g)	Δ_rH°(0 K) = -21.92 ± 1.3 kcal/mol	Ruscic G4
3.9	8746.2	[SiH2OH]- (g, syn) → SiH2OH (g)	Δ_rH°(0 K) = 1.220 ± 0.061 eV	Ruscic G4
3.5	8751.1	[SiH2OH]- (g, syn) → [SiH3O]- (g)	Δ_rH°(0 K) = -21.99 ± 1.4 kcal/mol	Ruscic G3X
2.7	8748.3	[SiH2OH]- (g, syn) → Si (g) + O (g) + 3 H (g)	Δ_rH°(0 K) = 373.68 ± 2.16 kcal/mol	Ruscic CBS-n
2.7	8751.3	[SiH2OH]- (g, syn) → [SiH3O]- (g)	Δ_rH°(0 K) = -23.36 ± 1.6 kcal/mol	Ruscic CBS-n
2.3	8753.6	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = 183 ± 600 cm-1	Ruscic anh
2.0	8746.1	[SiH2OH]- (g, syn) → SiH2OH (g)	Δ_rH°(0 K) = 1.232 ± 0.085 eV	Ruscic G3X
1.7	8746.3	[SiH2OH]- (g, syn) → SiH2OH (g)	Δ_rH°(0 K) = 1.165 ± 0.092 eV	Ruscic CBS-n
0.6	8491.1	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
0.3	8736.4	[SiH3O]- (g) → Si (g) + O (g) + 3 H (g)	Δ_rH°(0 K) = 396.51 ± 1.50 kcal/mol	Ruscic W1RO

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [SiH2OH]- (g, anti)

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
77.1	Hydroxysilyl anion	[SiH2OH]- (g, syn)	-219.2	-227.2	± 2.1	kJ/mol	47.10927 ± 0.00047	78450-47-2*1
77.1	Hydroxysilyl anion	[SiH2OH]- (g)	-219.2	-227.0	± 2.1	kJ/mol	47.10927 ± 0.00047	78450-47-2*0
32.5	Silyloxy anion	[SiH3O]- (g)	-311.8	-321.1	± 1.6	kJ/mol	47.10927 ± 0.00047	43336-62-5*0
29.2	Hydroxysilyl	SiH2OH (g)	-104.1	-112.0	± 1.5	kJ/mol	47.10872 ± 0.00047	113648-09-2*0
26.0	Silanol	SiH3OH (g)	-271.0	-282.7	± 1.2	kJ/mol	48.11666 ± 0.00051	14475-38-8*0
22.1	Silyloxy	SiH3O (g)	8.5	0.6	± 1.4	kJ/mol	47.10872 ± 0.00047	81429-20-1*0
20.6	Silanone	SiH2O (g)	-93.78	-99.12	± 0.99	kJ/mol	46.10078 ± 0.00045	22755-01-7*0
20.2	Silicon	Si (g)	450.34	454.68	± 0.56	kJ/mol	28.08550 ± 0.00030	7440-21-3*0
20.2	Silicon anion	Si- (g)	316.28	319.26	± 0.56	kJ/mol	28.08605 ± 0.00030	14337-02-1*0
20.2	Silicon cation	Si+ (g)	1236.86	1240.99	± 0.56	kJ/mol	28.08495 ± 0.00030	14067-07-3*0

Most Influential reactions involving [SiH2OH]- (g, anti)

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
0.227	8753.4	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = 40 ± 300 cm-1	Ruscic W1RO
0.213	8753.2	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = -6 ± 310 cm-1	Ruscic G4
0.206	8753.1	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = -2 ± 315 cm-1	Ruscic G3X
0.167	8753.3	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = -31 ± 350 cm-1	Ruscic CBS-n
0.128	8753.5	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = 105 ± 400 cm-1	Ruscic anh
0.056	8753.6	[SiH2OH]- (g, syn) → [SiH2OH]- (g, anti)	Δ_rH°(0 K) = 183 ± 600 cm-1	Ruscic anh

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. 1.172 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		K. L. Caster, N. A. Seifert, B. Ruscic, A. W. Jasper, and K. Prozument, Dynamics of HCN, NHC, and HNCO Formation in the 193 nm Photodissociation of Formamide J. Phys. Chem. A (in press) (2024) [DOI: 10.1021/acs.jpca.4c02232]
5		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]
6		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 [5] and Ruscic and Bross[6]).
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.