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]

Neon heptacation

Formula: [Ne]+7 (g)

CAS RN: 14175-50-9

ATcT ID: 14175-50-9*0

SMILES: [Ne+7]

InChI: InChI=1S/Ne/q+7

InChIKey: XVQFAXMGRFHXKX-UHFFFAOYSA-N

Hills Formula: Ne1+7

2D Image:

Aliases: [Ne]+7; Neon heptacation; Neon ion (7+); Neon atom heptacation; Neon atom ion (7+); Atomic neon heptacation; Atomic neon ion (7+)

Relative Molecular Mass: 20.17586 ± 0.00060

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
68948.7	68948.7	± 1.4	kJ/mol

3D Image of [Ne]+7 (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [Ne]+7 (g)

The 7 contributors listed below account for 93.4% of the provenance of Δ_fH° of [Ne]+7 (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
60.5	8028.1	[Ne]+4 (g) → [Ne]+5 (g)	Δ_rH°(0 K) = 1018250 ± 100 cm-1	Kramida 1999
10.8	8029.1	[Ne]+5 (g) → [Ne]+6 (g)	Δ_rH°(0 K) = 1273820 ± 40 cm-1	Kramida 1999b
7.2	8028.3	[Ne]+4 (g) → [Ne]+5 (g)	Δ_rH°(0 K) = 1018500 ± 290 cm-1	Biemont 1999
3.7	8030.2	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671900 ± 100 cm-1	Kramida 2006c
3.7	8030.5	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671792 ± 100 cm-1	Edlen 1971, Edlen 1972, Kramida 2006c
3.7	8030.6	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671821 ± 100 cm-1	Odabasi 1979, est unc
3.7	8030.7	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671744.6 ± 100 cm-1	Chung 1993, est unc

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [Ne]+7 (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
99.7	Neon octacation	[Ne]+8 (g)	92018.2	92018.2	± 1.4	kJ/mol	20.17531 ± 0.00060	14782-26-4*0
99.7	Neon nonacation	[Ne]+9 (g)	207396.1	207396.1	± 1.4	kJ/mol	20.17476 ± 0.00060	15721-59-2*0
99.7	Neon decacation	[Ne]+10 (g)	338828.3	338828.3	± 1.4	kJ/mol	20.17421 ± 0.00060	32218-07-8*0
91.1	Neon hexacation	[Ne]+6 (g)	48949.3	48949.3	± 1.3	kJ/mol	20.17641 ± 0.00060	14041-57-7*0
84.5	Neon pentacation	[Ne]+5 (g)	33711.1	33711.1	± 1.2	kJ/mol	20.17696 ± 0.00060	14175-48-5*0
17.7	Neon tetracation	[Ne]+4 (g)	21529.81	21531.45	± 0.25	kJ/mol	20.17751 ± 0.00060	14041-56-6*0
2.3	Neon trication	[Ne]+3 (g)	12152.403	12152.403	± 0.032	kJ/mol	20.17805 ± 0.00060	14158-25-9*0

Most Influential reactions involving [Ne]+7 (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
0.569	8031.5	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928462.6 ± 11.2 cm-1	Chung 1992, Chung 1991, note unc
0.317	8031.3	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928447 ± 15 cm-1	Kramida 2006b, Chen 1995, McKenzie 1991
0.219	8030.2	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671900 ± 100 cm-1	Kramida 2006c
0.219	8030.7	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671744.6 ± 100 cm-1	Chung 1993, est unc
0.219	8030.6	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671821 ± 100 cm-1	Odabasi 1979, est unc
0.219	8030.5	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671792 ± 100 cm-1	Edlen 1971, Edlen 1972, Kramida 2006c
0.054	8030.9	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671725.3 ± 200 cm-1	Chen 1997a, est unc
0.054	8030.8	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671970 ± 200 cm-1	Safronova 1996, est unc
0.033	8031.4	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928454 ± 46 cm-1	Kramida 2006b, note unc
0.028	8031.2	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928462 ± 50 cm-1	Kelly 1987, Bashkin 1975, Chung 1992, est unc
0.026	8031.6	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928449 ± 52 cm-1	Edlen 1979
0.014	8031.7	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928450 ± 70 cm-1	Biemont 1999
0.008	8030.3	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1671600 ± 500 cm-1	Biemont 1999, est unc
0.007	8031.8	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928480 ± 100 cm-1	Odabasi 1979, est unc
0.002	8030.1	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 1672000 ± 1000 cm-1	Tondello 1970
0.001	8031.1	[Ne]+7 (g) → [Ne]+8 (g)	Δ_rH°(0 K) = 1928350 ± 200 cm-1	Tondello 1970
0.000	8030.4	[Ne]+6 (g) → [Ne]+7 (g)	Δ_rH°(0 K) = 207.26 ± 0.2 eV	Lotz 1967

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.