Selected thermochemical quantities based on version 1.110 of the Core (Argonne) Thermochemical Network

(Unless noted otherwise, all species are in gaseous phase)

Species Quantity 0 K 298.15 K Uncert. Units Ref. Comment
Graphite ΔfH°(C) graphite 0 0 exact     ref. state of element
Carbon atom ΔfH°(C) 711.38 716.87 ± 0.06 kJ mol-1 5 interim value
IE(C) 11.26029 - ± 0.00001 eV 1  
EA(C) 1.26212 - ± 0.00004 eV 1  
Carbon atom cation ΔfH°(C+) 1797.84 1803.44 ± 0.06 kJ mol-1 1 interim value
Carbon atom anion ΔfH°(C-) 589.61 594.75 ± 0.06 kJ mol-1 1 interim value
Carbon dioxide ΔfH°(CO2) -393.108 -393.474 ± 0.014 kJ mol-1 2 unchanged
TAE0(CO2) 1598.18 - ± 0.06 kJ mol-1 1, 6, 8, 9 slightly improved
BDE(OC-O) 526.15 532.18 ± 0.03 kJ mol-1 6 unchanged
Carbon monoxide ΔfH°(CO) -113.81 -110.53 ± 0.03 kJ mol-1 1, 6 slightly improved
BDE(C-O) 1072.03 1076.62 ± 0.06 kJ mol-1 1, 6 slightly improved
Methane ΔfH°(CH4) -66.56 -74.53 ± 0.06 kJ mol-1 1, 2 very slightly changed
TAE0(CH4) 1642.08 - ± 0.08 kJ mol-1 1, 6, 7, 9 slightly improved
Benzene ΔfH°(C6H6) 100.7 83.2 ± 0.3 kJ mol-1 5  
TAE0(C6H6) 5463.8 - ± 0.7 kJ mol-1 5  
BDE(C6H5-H) 465.9 472.1 ± 0.6 kJ mol-1 5  
ΔacidG°(C6H6) 1672.3 1641.4 ± 0.4 kJ mol-1 5  
ΔdeprotH°(C6H6) 1672.3 1678.8 ± 0.4 kJ mol-1 5  
IE(C6H6) 9.24373 - ± 0.00004 eV 5  
AE(C6H5+/C6H6) 13.101 - ± 0.010 eV 5  
ΔfH°(C6H6) liq - 49.2 ± 0.3 kJ mol-1 5  
Benzene cation ΔfH°(C6H6+) 992.6 976.1 ± 0.3 kJ mol-1 5  
TAE0(C6H6+) 4571.9 - ± 0.4 kJ mol-1 5  
Phenyl ΔfH°(C6H5) 350.6 337.3 ± 0.6 kJ mol-1 5  
TAE0(C6H5) 4997.9 - ± 0.7 kJ mol-1 5  
IE(C6H5) 8.272 - ± 0.010 eV 5  
EA(C6H5) 1.095 - ± 0.005 eV 5  
Phenylium ΔfH°(C6H5+) 1148.7 1136.8 ± 1.0 kJ mol-1 5  
TAE0(C6H5+) 4199.7 - ± 1.0 kJ mol-1 5  
Phenide ΔfH°(C6H5-) 244.9 232.0 ± 0.5 kJ mol-1 5  
TAE0(C6H5-) 5103.6 - ± 0.6 kJ mol-1 5  
Fluorobenzene ΔfH°(C6H5F) -99.7 -115.4 ± 1.0 kJ mol-1 5  
TAE0(C6H5F) 5525.5 - ± 1.1 kJ mol-1 5  
BDE(C6H5-F) 527.5 532.0 ± 1.2 kJ mol-1 5  
AE(C6H5+/C6H5F) 13.740 - ± 0.014 eV 5  
ΔfH°(C6H5F) liq - -150.0 ± 1.0 kJ mol-1 5  
Chlorobenzene ΔfH°(C6H5Cl) 67.2 52.2 ± 0.6 kJ mol-1 5  
TAE0(C6H5Cl) 5400.9 - ± 0.7 kJ mol-1 5  
BDE(C6H5-Cl) 403.0 406.4 ± 0.8 kJ mol-1 5  
AE(C6H5+/C6H5Cl) 12.449 - ± 0.011 eV 5  
ΔfH°(C6H5Cl) liq - 11.3 ± 0.6 kJ mol-1 5  
Bromobenzene ΔfH°(C6H5Br) 127.0 104.9 ± 1.3 kJ mol-1 5  
TAE0(C6H5Br) 5339.4 - ± 1.3 kJ mol-1 5  
BDE(C6H5-Br) 341.5 344.2 ± 1.3 kJ mol-1 5  
AE(C6H5+/C6H5Br) 11.812 - ± 0.012 eV 5  
ΔfH°(C6H5Br) liq - 60.2 ± 1.3 kJ mol-1 5  
Iodobenzene ΔfH°(C6H5I) 177.9 161.9 ± 1.0 kJ mol-1 5  
TAE0(C6H5I) 5277.8 - ± 1.1 kJ mol-1 5  
BDE(C6H5-I) 279.9 282.2 ± 1.1 kJ mol-1 5  
AE(C6H5+/C6H5I) 11.173 - ± 0.008 eV 5  
ΔfH°(C6H5I) liq - 113.1 ± 1.1 kJ mol-1 5  
Nitrosobenzene ΔfH°(C6H5NO) 215.6 198.6 ± 1.4 kJ mol-1 5  
TAE0(C6H5NO) 5850.3 - ± 1.5 kJ mol-1 5  
BDE(C6H5-NO) 225.6 229.7 ± 1.4 kJ mol-1 5  
Oxygen atom ΔfH°(O) 246.844 249.229 ± 0.002 kJ mol-1 2 unchanged
IE(O) 13.61805 - ± 0.00001 eV 1  
EA(O) 1.46111 - ± 0.00001 eV 1  
Oxygen atom cation ΔfH°(O+) 1560.786 1562.644 ± 0.002 kJ mol-1 2 unchanged
Oxygen atom anion ΔfH°(O-) 105.868 108.097 ± 0.002 kJ mol-1 2 unchanged
Dioxygen ΔfH°(O2) 0 0 exact     ref. state of element
IE(O2) 12.0701 - ± 0.0001 eV 1  
BDE(O2) 493.688 498.458 ± 0.004 kJ mol-1 6, 8, 9 unchanged
EA(O2) 0.449 - ± 0.002 eV 1  
ΔbaseG°(O2) 417.19 397.71 ± 0.11 kJ mol-1 10 unchanged
PA(O2) 417.19 422.05 ± 0.11 kJ mol-1 10 unchanged
Dioxygen cation ΔfH°(O2+) 1164.58 1165.22 ± 0.01 kJ mol-1 2 unchanged
Dioxygen anion ΔfH°(O2-) -43.4 -42.7 ± 0.2 kJ mol-1 1, 2 improved
Ozone ΔfH°(O3) 144.400 141.746 ± 0.039 kJ mol-1 1, 2 slightly improved
TAE0(O3) 596.131 - ± 0.039 kJ mol-1 6, 9 unchanged
BDE(OO-O) 102.444 107.483 ± 0.039 kJ mol-1 6, 9 unchanged
Hydrogen atom ΔfH°(H) 216.034 217.998 ± 0.000 kJ mol-1 2 unchanged
Hydrogen atom cation ΔfH°(H+) 1528.084 1530.047 ± 0.000 kJ mol-1 2 unchanged
Hydride ΔfH°(H-) 143.264 145.228 ± 0.000 kJ mol-1 2 unchanged
Dihydrogen ΔfH°(H2) 0 0 exact     ref. state of element
BDE(H2) 432.068 435.996 ± 0.004 kJ mol-1 6, 8, 9 unchanged
ΔbaseG°(H2) 417.780 395.953 ± 0.012 kJ mol-1 10 unchanged
PA(H2) 417.780 423.351 ± 0.012 kJ mol-1 10 unchanged
ΔrG°(O2 + H3+ → H2 + HO2+) 0.60 -1.76 ± 0.11 kJ mol-1 10 unchanged
ΔrH°(O2 + H3+ → H2 + HO2+) 0.60 1.30 ± 0.11 kJ mol-1 10 unchanged
Dihydrogen cation ΔfH°(H2+) 1488.364 1488.479 ± 0.000 kJ mol-1 2 unchanged
Water ΔfH°(H2O) -238.918 -241.822 ± 0.027 kJ mol-1 1, 4, 2 slightly improved
TAE0(H2O) 917.830 - ± 0.027 kJ mol-1 6, 8, 9 unchanged
BDE(HO-H) 492.215 497.321 ± 0.002 kJ mol-1 1, 8, 4 improved
IE(H2O) 12.6175 - ± 0.0002 eV 1  
ΔfH°(H2O) cr, liq -286.296 -285.825 ± 0.027 kJ mol-1 1, 2 slightly improved
Water cation ΔfH°(H2O+) 978.484 975.612 ± 0.030 kJ mol-1 1, 2 improved
Hydroxyl ΔfH°(OH) 37.26 37.50 ± 0.03 kJ mol-1 1, 4 improved
BDE(OH) 425.62 429.73 ± 0.03 kJ mol-1 8, 9 unchanged
Hydrogen peroxide ΔfH°(H2O2) -129.45 -135.44 ± 0.07 kJ mol-1 1, 4 improved
TAE0(H2O2) 1055.21 - ± 0.07 kJ mol-1 1, 6, 8, 9 very slightly changed
BDE(HO-OH) 203.98 210.45 ± 0.04 kJ mol-1 1, 8, 4 improved
BDE(HOO-H) 360.67 365.71 ± 0.17 kJ mol-1 1, 8, 4 improved
Hydroperoxo ΔfH°(HO2) 15.18 12.27 ± 0.16 kJ mol-1 1, 4 slightly improved
TAE0(HO2) 694.54 - ± 0.16 kJ mol-1 1, 8 slightly improved
BDE(HO-O) 268.93 274.47 ± 0.16 kJ mol-1 1, 8, 4 improved
BDE(H-OO) 200.854 205.732 ± 0.16 kJ mol-1 1, 8, 4 improved
IE(HO2) 11.356 - ± 0.002 eV 1  
EA(HO2) 1.078 - ± 0.004 eV 1  
Hydroperoxo cation ΔfH°(HO2+) 1110.90 1108.00 ± 0.10 kJ mol-1 1, 4 improved
Hydroperoxo anion ΔfH°(HO2-) -88.84 -91.53 ± 0.38 kJ mol-1 1, 4 slightly improved
Fluorine atom ΔfH°(F) 77.26 79.37 ± 0.06 kJ mol-1 1, 2 improved
Difluorine ΔfH°(F2) 0 0 exact     ref. state of element
Chlorine atom ΔfH°(Cl) 119.621 121.302 ± 0.002 kJ mol-1 2 unchanged
Dichlorine ΔfH°(Cl2) 0 0 exact     ref. state of element
Bromine atom ΔfH°(Br) 117.92 111.85 ± 0.06 kJ mol-1 5 interim value
Dibromine ΔfH°(Br2) 45.68 30.89 ± 0.11 kJ mol-1 1 interim value
ΔfH°(Br2) cr, liq 0 0 exact     ref. state of element
Iodine atom ΔfH°(I) 107.157 106.757 ± 0.002 kJ mol-1 5 interim value
Diiodine ΔfH°(I2) 65.497 62.417 ± 0.004 kJ mol-1 1 interim value
ΔfH°(I2) cr 0 0 exact     ref. state of element
Nitrogen atom ΔfH°(N) 470.57 472.44 ± 0.03 kJ mol-1 5 interim value
Dinitrogen ΔfH°(N2) 0 0 exact     ref. state of element
Nitric oxide ΔfH°(NO) 90.59 91.09 ± 0.06 kJ mol-1 5, 4  
BDE(NO) 626.83 630.58 ± 0.06 kJ mol-1 5, 8, 9  
Nitrogen dioxide ΔfH°(NO2) 36.83 34.02 ± 0.07 kJ mol-1 1, 4 improved
TAE0(NO2) 927.44 - ± 0.06 kJ mol-1 9 unchanged
BDE(ON-O) 300.604 306.301 ± 0.000 kJ mol-1 4, 9  
Ammonia ΔfH°(NH3) -38.57 -45.56 ± 0.03 kJ mol-1 8, 6, 9 unchanged
TAE0(NH3) 1157.24 - ± 0.04 kJ mol-1 8, 6, 9 unchanged
BDE(H2N-H) 443.5 449.6 ± 0.2 kJ mol-1 1, 8 improved
Amidogen ΔfH°(NH2) 188.9 186.1 ± 0.2 kJ mol-1 1, 8 improved
TAE0(NH2) 713.7 - ± 0.2 kJ mol-1 1, 8 improved
BDE(HN-H) 385.8 390.7 ± 0.2 kJ mol-1 1, 8 improved
Imidogen ΔfH°(NH) 358.7 358.8 ± 0.2 kJ mol-1 1, 8 improved
BDE(N-H) 327.9 331.6 ± 0.2 kJ mol-1 1, 8 improved
References
1   B. Ruscic, updated ATcT [2, 3] thermocemical data based on Core (Argonne) Thermochemical Network [2, 4] ver. 1.110 (2010); available at ATcT.anl.gov
2   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, J. Phys. Chem. A 108, 9979 (2004)
3   B. Ruscic, R. E. Pinzon, G. von Laszewski, D. Kodeboyina, A. Burcat, D. Leahy, D. Montoya, and A. F. Wagner, J. Phys. Conf. Ser. 16, 561 (2005)
4   B. Ruscic, R. E. Pinzon, M. L. Morton, N. K. Srinivasan, M.-C. Su, J. W. Sutherland, and J. V. Michael, J. Phys. Chem. A 110, 6592 (2006)
5   W. R. Stevens, B. Ruscic, and T. Baer, "The heats of formation of C6H5, C6H5+, and C6H5NO by TPEPICO and Active Thermochemical Tables analysis", J. Phys. Chem. A 114, 13134 (2010)
6   W. Klopper, B. Ruscic, D. P. Tew, F. A. Bischoff, and S. Wolfsegger, Chem. Phys. 356, 14 (2009)
7   J. Aguilera-Iparraguirre, A. D. Boese, W. Klopper, and B. Ruscic, Chem. Phys. 346, 56 (2008)
8   M. E. Harding, J. Vazquez, B. Ruscic, A. K. Wilson, J. Gauss, and J. F. Stanton, J. Chem. Phys. 128, 114111 (2008)
9   A. Karton, E. Rabinovich, J. M. L. Martin, and B. Ruscic, J. Chem. Phys. 125, 144108 (2006)
10   S. L. Widicus Weaver, D. E. Woon, B. Ruscic, and B. J. McCall, Astrophys. J. 697, 601 (2009)
Quantities
ΔfH°(ABC)   enthalpy of formation of ABC; for ions it is given here in the stationary electron convention and can be converted to the thermal electron convention simply by adding 2.5 RT (6.197 kJ/mol at 298.15 K) to the listed value for the cation and subtracting the same amount from the listed value for the anion
TAE0(ABC)   total atomization energy (dissociation energy into uncharged atoms)
BDE(AB-C)   bond dissociation enthalpy for ABC → AB + C (at 0 K a.k.a. bond dissociation energy D0)
ΔrG°(A + B → C + D)   Gibbs energy of reaction A + B → C + D
ΔrH°(A + B → C + D)   enthalpy of reaction A + B → C + D
ΔacidG°(AH)   gas-phase acidity (Gibbs energy of reaction AH → A- + H+)
ΔdeprotH°(AH)   enthalpy of deprotonation (enthalpy of reaction AH → A- + H+)
ΔbaseG°(B)   gas-phase basicity (negative of Gibbs energy of reaction B + H+ → BH+)
PA(B)   proton affinity of B (negative of the enthalpy of reaction B + H+ → BH+)
IE(ABC)   adiabatic ionization energy of ABC
EA(ABC)   adiabatic electron affinity of ABC
AE(AB+/ABC)   appearance energy of AB+ fragment from ABC (a.k.a. dissociative photoionization threshold)
Uncertainties
The listed uncertainties correspond to 95% confidence limits
(Note that in thermochemistry, all quoted uncertainties are supposed to represent best estimates of 95% confidence intervals)