Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

This version of ATcT results was partially described in Ruscic et al. [4], and was also used for the initial development of high-accuracy ANLn composite electronic structure methods [5].

Species Name	Formula	Image	Δ_fH°(0 K)	Δ_fH°(298.15 K)	Uncertainty	Units	Relative Molecular Mass	ATcT ID
Carbon monoxide	CO (g)		-113.803	-110.523	± 0.026	kJ/mol	28.01010 ± 0.00085	630-08-0*0

Representative Geometry of CO (g)

spin ON spin OFF

Top contributors to the provenance of Δ_fH° of CO (g)

The 16 contributors listed below account for 90.0% of the provenance of Δ_fH° of CO (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
63.0	1573.5	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
4.4	1519.7	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.464 ± 0.024 kJ/mol	Hawtin 1966, note CO2e
3.6	1569.7	CO2 (g) → CO (g) + O+ (g)	Δ_rH°(0 K) = 19.0701 ± 0.0010 (×1.114) eV	Liu 2003, note unc
3.1	1571.4	CO (g) + 1/2 O2 (g) → CO2 (g)	Δ_rH°(303.15 K) = -282.974 ± 0.116 kJ/mol	Rossini 1931a, Rossini 1931b, Rossini 1939, note CO
2.3	1573.1	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1236.8 K) = -46.195 ± 0.3 kJ/mol	Peters 1958, note COe, 3rd Law
1.9	1571.6	CO (g) + 1/2 O2 (g) → CO2 (g)	Δ_rH°(293.15 K) = -283.036 ± 0.146 kJ/mol	Fenning 1933, note COb
1.8	1571.3	CO (g) + 1/2 O2 (g) → CO2 (g)	Δ_rG°(1173 K) = -180.655 ± 0.150 kJ/mol	Caneiro 1981, note COc
1.7	1519.5	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.468 ± 0.038 kJ/mol	Fraser 1952, note CO2f
1.7	1519.4	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.038 kJ/mol	Lewis 1965, note CO2d
1.2	1519.9	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -94.051 ± 0.011 kcal/mol	Prosen 1944a, Cox 1970, NBS TN270, NBS Tables 1989
1.1	1570.5	CO2 (g) → [CO]+ (g) + O (g)	Δ_rH°(0 K) = 19.4687 ± 0.0010 (×1.957) eV	Liu 2003, note unc
0.9	1565.2	CO (g) → C+ (g) + O (g)	Δ_rH°(0 K) = 22.3713 ± 0.0015 eV	Ng 2007
0.8	1519.6	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.462 ± 0.056 kJ/mol	Hawtin 1966, note CO2e
0.6	1519.2	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(298.15 K) = -393.498 ± 0.062 kJ/mol	Dewey 1938, note CO2, Rossini 1938, note CO2c
0.6	1519.3	C (graphite) + O2 (g) → CO2 (g)	Δ_rH°(303.15 K) = -393.447 ± 0.064 kJ/mol	Jessup 1938, note CO2a, Rossini 1938, note CO2c
0.5	1572.3	CO (g) + H2O (g) → CO2 (g) + H2 (g)	Δ_rG°(893 K) = -6.369 ± 0.283 kJ/mol	Meyer 1938, note COi, 3rd Law

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CO (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
100.0	Carbon monoxide	CO (g, singlet)	-113.803	-110.523	± 0.026	kJ/mol	28.01010 ± 0.00085	630-08-0*2
100.0	Carbon monoxide	CO (g, triplet)	465.579	469.286	± 0.026	kJ/mol	28.01010 ± 0.00085	630-08-0*1
99.0	Carbon monoxide cation	[CO]+ (g)	1238.307	1241.586	± 0.026	kJ/mol	28.00955 ± 0.00085	12144-04-6*0
35.4	Carbon dioxide	CO2 (g)	-393.109	-393.475	± 0.015	kJ/mol	44.00950 ± 0.00100	124-38-9*0
30.5	Carbon dioxide cation	[CO2]+ (g)	936.092	936.927	± 0.017	kJ/mol	44.00895 ± 0.00100	12181-61-2*0
26.7	Ketene	CH2CO (g)	-45.45	-48.57	± 0.13	kJ/mol	42.0367 ± 0.0016	463-51-4*0
26.7	Ketene	CH2CO (g, singlet)	-45.45	-48.57	± 0.13	kJ/mol	42.0367 ± 0.0016	463-51-4*2
26.7	Ketene cation	[CH2CO]+ (g)	882.12	879.10	± 0.13	kJ/mol	42.0361 ± 0.0016	64999-16-2*0
22.8	Carbon atom	C (g)	711.401	716.886	± 0.050	kJ/mol	12.01070 ± 0.00080	7440-44-0*0
22.8	Carbon atom	C (g, triplet)	711.401	716.886	± 0.050	kJ/mol	12.01070 ± 0.00080	7440-44-0*1

Most Influential reactions involving CO (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	1574.1	CO (g, singlet) → CO (g)	Δ_rH°(0 K) = 0 ± 0 cm-1	triv
0.999	2842.1	CH2CO (g, singlet) → CH2 (g, singlet) + CO (g)	Δ_rH°(0 K) = 30116.2 ± 0.4 cm-1	Chen 1988
0.982	1558.1	CO (g) → [CO]+ (g)	Δ_rH°(0 K) = 113027.5 ± 0.3 cm-1	Mellinger 1996
0.897	3869.3	CO (g) + Br2 (g) → COBr2 (g)	Δ_rG°(444 K) = 6.169 ± 0.088 kcal/mol	Dunning 1972, 3rd Law
0.805	3866.1	ClCO (g) → Cl (g) + CO (g)	Δ_rG°(222.5 K) = 2.32 ± 0.13 kcal/mol	Nicovich 1990a, 3rd Law
0.683	1573.5	C (graphite) + CO2 (g) → 2 CO (g)	Δ_rG°(1165 K) = -33.545 ± 0.058 kJ/mol	Smith 1946, note COf, 3rd Law
0.473	2206.8	CO (g) + [NH4]+ (g) → [HCO]+ (g) + NH3 (g)	Δ_rH°(0 K) = 259.89 ± 0.3 kJ/mol	Czako 2008
0.407	3858.1	CO (g) + Cl2 (g) → COCl2 (g)	Δ_rH°(298.15 K) = -25.90 ± 0.10 kcal/mol	Stull 1961, as quoted by Cox 1970
0.407	3858.2	CO (g) + Cl2 (g) → COCl2 (g)	Δ_rH°(298.15 K) = -25.95 ± 0.10 kcal/mol	Lord 1970, as quoted by Pedley 1986
0.288	2852.9	HCCO (g) → CH (g) + CO (g)	Δ_rH°(0 K) = 302.2 ± 1.1 kJ/mol	Szalay 2004
0.283	3080.6	(OH)(CO) (g, vdW) → OH (g) + CO (g)	Δ_rH°(0 K) = 330 ± 150 cm-1	Lester 2001, est unc
0.283	3080.7	(OH)(CO) (g, vdW) → OH (g) + CO (g)	Δ_rH°(0 K) = 310 ± 150 cm-1	Pond 2003, Marshall 2003, est unc
0.242	2204.11	[HCO]+ (g) → H+ (g) + CO (g)	Δ_rH°(0 K) = 586.51 ± 0.2 kJ/mol	Czako 2008
0.223	1738.3	[C2H7]+ (g) + CO (g) → [HCO]+ (g) + C2H6 (g)	Δ_rG°(298.15 K) = 1.43 ± 0.3 kcal/mol	Mackay 1981, 3rd Law, note unc5
0.205	1561.8	[CO]- (g) → CO (g)	Δ_rH°(0 K) = -1.499 ± 0.050 eV	Ruscic W1RO
0.184	3101.7	HNCO (g) → NH (g) + CO (g)	Δ_rH°(0 K) = 30150 ± 60 cm-1	Zyrianov 1996
0.176	3083.2	(CO)(HO) (g, vdW) → OH (g) + CO (g)	Δ_rH°(0 K) = 0.289 ± 1.0 kcal/mol	Yu 2001a, est unc
0.176	3083.1	(CO)(HO) (g, vdW) → OH (g) + CO (g)	Δ_rH°(0 K) = 0.417 ± 1.0 kcal/mol	Ruscic G3B3
0.176	3083.3	(CO)(HO) (g, vdW) → OH (g) + CO (g)	Δ_rH°(0 K) = 240 ± 350 cm-1	Lester 2000, est unc
0.169	3123.4	NCO (g) → N (g) + CO (g)	Δ_rH°(0 K) = 55.0 ± 0.2 kcal/mol	Cyr 1992, est unc

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. 1.122 of the Thermochemical Network (2016); available at ATcT.anl.gov
4		B. Ruscic, Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry. J. Phys. Chem. A 119, 7810-7837 (2015) [DOI: 10.1021/acs.jpca.5b01346]
5		S. J. Klippenstein, L. B. Harding, and B. Ruscic, Ab initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species. J. Phys. Chem. A 121, 6580-6602 (2017) [DOI: 10.1021/acs.jpca.7b05945]
6		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]

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 [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.

Selected ATcT [1, 2] enthalpy of formation based on version 1.122 of the Thermochemical Network [3]

Representative Geometry of CO (g)

Top contributors to the provenance of ΔfH° of CO (g)

Top 10 species with enthalpies of formation correlated to the ΔfH° of CO (g)

Most Influential reactions involving CO (g)

Top contributors to the provenance of Δ_fH° of CO (g)

Top 10 species with enthalpies of formation correlated to the Δ_fH° of CO (g)