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].

Dioxiranylidene cation

Formula: [C(OO)]+ (g)

CAS RN: *138832-57-2

ATcT ID: *138832-57-2*0

SMILES: [C+]1OO1

InChI: InChI=1S/CO2/c1-2-3-1/q+1

InChIKey: OMFIQPUUKBVLSS-UHFFFAOYSA-N

Hills Formula: C1O2+

2D Image:

Aliases: [C(OO)]+; Dioxiranylidene cation; Dioxiranylidene ion (1+); C(OO)+; [cyc-CO2]+; cyc-CO2+; [(OO)C]+; (OO)C+

Relative Molecular Mass: 44.00895 ± 0.00100

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
1409.1	1410.3	± 2.6	kJ/mol

3D Image of [C(OO)]+ (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [C(OO)]+ (g)

The 6 contributors listed below account for 90.8% of the provenance of Δ_fH° of [C(OO)]+ (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
31.1	2242.4	C(OO) (g) → [C(OO)]+ (g)	Δ_rH°(0 K) = 12.645 ± 0.040 eV	Ruscic W1RO
16.8	2244.4	[C(OO)]+ (g) → C (g) + 2 O (g)	Δ_rH°(0 K) = -49.51 ± 1.50 kcal/mol	Ruscic W1RO
14.8	2244.3	[C(OO)]+ (g) → C (g) + 2 O (g)	Δ_rH°(0 K) = -47.18 ± 1.60 kcal/mol	Ruscic G4
12.8	2244.2	[C(OO)]+ (g) → C (g) + 2 O (g)	Δ_rH°(0 K) = -48.82 ± 1.72 kcal/mol	Ruscic G3X
9.3	2242.3	C(OO) (g) → [C(OO)]+ (g)	Δ_rH°(0 K) = 12.604 ± 0.073 eV	Ruscic G4
5.7	2242.2	C(OO) (g) → [C(OO)]+ (g)	Δ_rH°(0 K) = 12.652 ± 0.093 eV	Ruscic G3X

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [C(OO)]+ (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
31.4	Dioxiranylidene	C(OO) (g)	190.3	191.1	± 1.4	kJ/mol	44.00950 ± 0.00100	138832-57-2*0
8.9	Dioxymethylidyne	COO (g)	299.8	301.1	± 1.7	kJ/mol	44.00950 ± 0.00100	791121-04-5*0
8.2	Dioxiranylidene anion	[C(OO)]- (g, ?)	-110.2	-109.7	± 3.0	kJ/mol	44.01005 ± 0.00100	138832-58-30
5.4	Carbon dioxide	CO2 (g, triplet)	49.8	50.6	± 1.1	kJ/mol	44.00950 ± 0.00100	124-38-9*1
3.3	Dioxymethylidyne cation	[COO]+ (g, doublet)	1436.6	1439.0	± 2.7	kJ/mol	44.00895 ± 0.00100	791121-04-52
1.5	Dioxymethylidyne cation	[(C)(OO)]+ (g, vdW quartet)	1388.2	1391.7	± 3.2	kJ/mol	44.00895 ± 0.00100	791121-04-5101
1.3	Carbon dioxide cation	[CO2]+ (g, quartet)	1335.0	1335.5	± 2.4	kJ/mol	44.00895 ± 0.00100	12181-61-2*1
1.0	Carbon	C (g)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
1.0	Carbon	C (g, triplet)	711.381	716.866	± 0.039	kJ/mol	12.01070 ± 0.00080	7440-44-0*1
1.0	Carbon cation	C+ (g)	1797.834	1803.432	± 0.039	kJ/mol	12.01015 ± 0.00080	14067-05-1*0

Most Influential reactions involving [C(OO)]+ (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
0.422	2242.4	C(OO) (g) → [C(OO)]+ (g)	Δ_rH°(0 K) = 12.645 ± 0.040 eV	Ruscic W1RO
0.169	2244.4	[C(OO)]+ (g) → C (g) + 2 O (g)	Δ_rH°(0 K) = -49.51 ± 1.50 kcal/mol	Ruscic W1RO
0.148	2244.3	[C(OO)]+ (g) → C (g) + 2 O (g)	Δ_rH°(0 K) = -47.18 ± 1.60 kcal/mol	Ruscic G4
0.128	2244.2	[C(OO)]+ (g) → C (g) + 2 O (g)	Δ_rH°(0 K) = -48.82 ± 1.72 kcal/mol	Ruscic G3X
0.126	2242.3	C(OO) (g) → [C(OO)]+ (g)	Δ_rH°(0 K) = 12.604 ± 0.073 eV	Ruscic G4
0.078	2242.2	C(OO) (g) → [C(OO)]+ (g)	Δ_rH°(0 K) = 12.652 ± 0.093 eV	Ruscic G3X

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.