Selected ATcT [1, 2] enthalpy of formation based on version 1.176 of the Thermochemical Network [3]

This version of ATcT results[3] was generated by additional expansion of version 1.172 to include species related to Criegee intermediates that are involved in several ongoing studies[4].

Ethenedione anion

Formula: [OCCO]- (g)

CAS RN: 77783-15-4

ATcT ID: 77783-15-4*0

SMILES: O=C=C=[O-]

InChI: InChI=1S/C2O2/c3-1-2-4/q-1

InChIKey: SUKKXZMQLWQROF-UHFFFAOYSA-N

Hills Formula: C2O2-

2D Image:

Aliases: [OCCO]-; Ethenedione anion; Ethenedione ion (1-); Ethylenedione anion; Ethylenedione ion (1-); Oxoketene anion; Oxoketene ion (1-); OCCO-; [O=C=C=O]-; O=C=C=O-

Relative Molecular Mass: 56.0207 ± 0.0017

Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units
-149.7	-147.1	± 1.7	kJ/mol

3D Image of [OCCO]- (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of [OCCO]- (g)

The 15 contributors listed below account for 90.1% of the provenance of Δ_fH° of [OCCO]- (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
27.8	7860.7	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.717 ± 0.020 eV	Lunny 2018
10.7	7865.6	OCCO (g) → 2 CO (g)	Δ_rH°(0 K) = -242.03 ± 2.00 kJ/mol	Klippenstein 2017
10.7	7864.1	2 CH4 (g) + 2 H2O (g) → OCCO (g) + 6 H2 (g)	Δ_rH°(0 K) = 625.09 ± 2.00 kJ/mol	Klippenstein 2017
7.1	7869.5	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -19.46 ± 1.50 kcal/mol	Ruscic W1RO
6.2	7869.2	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -19.66 ± 1.60 kcal/mol	Ruscic G4
5.4	7869.1	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -19.20 ± 1.72 kcal/mol	Ruscic G3X
4.4	7860.6	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.671 ± 0.050 eV	Ruscic W1RO
3.8	7870.5	[OCCO]- (g) → [OCCO]+ (g)	Δ_rH°(0 K) = 10.967 ± 0.050 eV	Ruscic W1RO
3.4	7869.3	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -18.40 ± 2.16 kcal/mol	Ruscic CBS-n
2.9	7860.3	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.741 ± 0.061 eV	Ruscic G4
1.8	7870.2	[OCCO]- (g) → [OCCO]+ (g)	Δ_rH°(0 K) = 10.969 ± 0.073 eV	Ruscic G4
1.5	7860.2	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.668 ± 0.085 eV	Ruscic G3X
1.3	7871.5	[OCCO]+ (g) → [CO]+ (g) + CO (g)	Δ_rH°(0 K) = 51.00 ± 1.50 kcal/mol	Ruscic W1RO
1.3	7860.4	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.734 ± 0.092 eV	Ruscic CBS-n
1.1	7871.2	[OCCO]+ (g) → [CO]+ (g) + CO (g)	Δ_rH°(0 K) = 51.46 ± 1.60 kcal/mol	Ruscic G4

Top 10 species with enthalpies of formation correlated to the Δ_fH° of [OCCO]- (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
55.8	Ethenedione	OCCO (g)	14.5	17.0	± 1.2	kJ/mol	56.0202 ± 0.0017	4363-38-6*0
37.0	Ethenedione cation	[OCCO]+ (g)	909.5	912.6	± 2.0	kJ/mol	56.0197 ± 0.0017	12541-99-0*0
5.8	Dioxoethyl	OCHCO (g)	-63.27	-64.69	± 0.86	kJ/mol	57.0281 ± 0.0017	702699-38-5*0
2.9	Glyoxal	OCHCHO (g, trans)	-207.84	-213.48	± 0.55	kJ/mol	58.0361 ± 0.0017	107-22-2*1
2.9	Glyoxal	OCHCHO (g)	-207.84	-213.40	± 0.55	kJ/mol	58.0361 ± 0.0017	107-22-2*0
2.2	Methane	CH4 (g)	-66.547	-74.516	± 0.043	kJ/mol	16.04246 ± 0.00085	74-82-8*0
2.2	Carbon monoxide	CO (g)	-113.794	-110.514	± 0.026	kJ/mol	28.01010 ± 0.00085	630-08-0*0
2.2	Carbon monoxide	CO (g, singlet)	-113.794	-110.514	± 0.026	kJ/mol	28.01010 ± 0.00085	630-08-0*2
2.2	Carbon monoxide	CO (g, triplet)	465.588	469.295	± 0.026	kJ/mol	28.01010 ± 0.00085	630-08-0*1
2.2	Carbon monoxide cation	[CO]+ (g)	1238.315	1241.595	± 0.026	kJ/mol	28.00955 ± 0.00085	12144-04-6*0

Most Influential reactions involving [OCCO]- (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
0.535	7860.7	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.717 ± 0.020 eV	Lunny 2018
0.181	7870.5	[OCCO]- (g) → [OCCO]+ (g)	Δ_rH°(0 K) = 10.967 ± 0.050 eV	Ruscic W1RO
0.085	7860.6	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.671 ± 0.050 eV	Ruscic W1RO
0.084	7870.2	[OCCO]- (g) → [OCCO]+ (g)	Δ_rH°(0 K) = 10.969 ± 0.073 eV	Ruscic G4
0.071	7869.5	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -19.46 ± 1.50 kcal/mol	Ruscic W1RO
0.062	7869.2	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -19.66 ± 1.60 kcal/mol	Ruscic G4
0.057	7860.3	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.741 ± 0.061 eV	Ruscic G4
0.054	7869.1	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -19.20 ± 1.72 kcal/mol	Ruscic G3X
0.052	7870.1	[OCCO]- (g) → [OCCO]+ (g)	Δ_rH°(0 K) = 10.970 ± 0.093 eV	Ruscic G3X
0.046	7870.3	[OCCO]- (g) → [OCCO]+ (g)	Δ_rH°(0 K) = 11.012 ± 0.099 eV	Ruscic CBS-n
0.034	7869.3	[OCCO]- (g) → 2 CO (g)	Δ_rH°(0 K) = -18.40 ± 2.16 kcal/mol	Ruscic CBS-n
0.029	7860.2	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.668 ± 0.085 eV	Ruscic G3X
0.025	7860.4	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.734 ± 0.092 eV	Ruscic CBS-n
0.012	7860.5	[OCCO]- (g) → OCCO (g)	Δ_rH°(0 K) = 1.574 ± 0.090 (×1.445) eV	Ruscic CBS-n

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. 1.176 of the Thermochemical Network (2024); available at ATcT.anl.gov
4		T. L. Nguyen et al, ongoing studies (2024)
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.