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Table 2

Thermodynamic function values of initial reactions (Table 1).

R/id Reaction mechanism ΔH° ΔS° ΔG° ΔH° ΔS° ΔG°
R1 ⋅C + 1H2O →1H2CO −138.60 −28.42 −130.13 −133.93 −28.40 −125.46
R2 1CO + 1H2 →1H2CO 0.68 −26.11 8.46 0.85 −26.17 8.65
R3 ⋅3CO + ⋅3H2 →1H2CO −329.80 −31.70 −320.35 −328.16 −31.52 −318.76
R4 ⋅3CO + 1H2 →1H2CO −137.97 −28.55 −129.45 −144.76 −28.45 −136.27
R5 1CO + ⋅3H2 →1H2CO −191.16 −29.25 −182.44 −182.55 −29.24 −173.83
R6 1CO + 1H2O →1H2CO + O(1D) 166.89 −5.79 168.62 187.04 −5.84 188.78
R7 ⋅3CO + 1H2O →1H2CO + O(1D) 28.25 −8.24 30.70 41.43 −8.12 43.85
R8 1CO + 1H2O →1H2CO + ⋅O(3P) 117.10 −3.61 118.18 119.10 −3.66 120.19
R9 ⋅3CO + 1H2O →1H2CO + ⋅O(3P) −21.55 −6.06 −19.74 −26.50 −5.93 −24.73
R10 1CO + NH3 →1H2CO + 1NH 138.74 −2.07 139.36 151.91 −2.08 152.53
R11 1CO + NH3 →1H2CO + ⋅3NH 96.26 0.14 96.22 96.43 0.10 96.40
R12 ⋅3CO + NH3 →1H2CO + ⋅3NH −42.38 −2.30 −41.70 −49.18 −2.18 −48.53
R13 ⋅3CO + NH3 →1H2CO + 1NH 0.09 −4.52 1.44 6.30 −4.36 7.60
R14 CO2 + H2O →1H2CO + ⋅3O2 125.10 4.10 123.87 128.02 4.11 126.79
R15 CO2 + H2O →1H2CO + 1O2 154.23 1.96 153.64 158.36 2.03 157.75
R16 CO2 + NH3 →1H2CO + HNO 103.85 4.78 102.42 107.61 4.78 106.18
R17 ⋅CH + ⋅2OH →1H2CO −176.42 −64.02 −157.33 −179.62 −64.00 −160.54
R18 ⋅CH + ⋅4OH →1H2CO −278.10 −74.51 −255.89 −274.73 −75.86 −252.11
R19 ⋅CH + 1H2O →1H2CO + ⋅H −58.16 −39.14 −46.49 −63.44 −39.15 −51.77
R20 1CH2 + O(1D) →1H2CO −236.91 −28.57 −228.39 −259.01 −28.56 −250.50
R21 1CH2 + ⋅O(3P) →1H2CO −187.12 −30.75 −177.95 −191.08 −30.74 −181.91
R22 ⋅3CH2 + O(1D) →1H2CO −228.05 −30.06 −219.09 −243.57 −30.07 −234.60
R23 ⋅3CH2 + ⋅O(3P) →1H2CO −178.26 −32.24 −168.64 −175.64 −32.26 −166.02
R24 1CH2 + 1O2 →1H2CO + O(1D) −48.42 −6.90 −46.36 −34.89 −7.05 −32.79
R25 1CH2 + 1O2 →1H2CO + ⋅O(3P) −98.21 −4.72 −96.80 −102.83 −4.87 −101.38
R26 1CH2 + ⋅3O2 →1H2CO + O(1D) −19.29 −9.04 −16.59 −4.55 −9.13 −1.83
R27 1CH2 + ⋅3O2 →1H2CO + ⋅O(3P) −69.08 −6.86 −67.03 −72.49 −6.94 −70.42
R28 3CH2 + 3O2 →1H2CO + ⋅O(3P) −60.22 −8.36 −57.73 −57.05 −8.46 −54.52
R29 1CH2 + ⋅4OH →1H2CO + ⋅H −186.76 −19.97 −180.81 −190.74 −21.35 −184.37
R30 1CH2 + ⋅2OH →1H2CO + ⋅H −85.08 −9.48 −82.25 −95.64 −9.49 −92.81
R31 1CH2 + CO2 →1H2CO + 1CO −61.08 0.85 −61.34 −63.57 0.82 −63.82
R32 1CH2 + CO2 →1H2CO + ⋅3CO 77.56 3.30 76.58 82.03 3.10 81.11
R33 ⋅3CH2 + ⋅2OH →1H2CO + ⋅H −76.22 −10.98 −72.95 −80.20 −11.01 −76.91
R34 ⋅2C+ H2 + 1O2 →1H2CO + ⋅O+ 66.84 −6.10 68.66 86.24 −6.26 88.11
R35 ⋅2C+H2 + ⋅3O2 →1H2CO + ⋅O+ 95.97 −8.24 98.43 116.58 −8.34 119.07
R36 ⋅4CH2+ + 1O2 →1H2CO + ⋅O+ −17.86 −8.74 −15.25 7.29 −8.82 9.92
R37 ⋅4CH2+ + ⋅3O2 →1H2CO + ⋅O+ 11.27 −10.88 14.52 37.63 −10.90 40.88
R38 ⋅2C+H2 + CO2 →1H2CO + ⋅CO+ 171.85 3.65 170.77 197.01 3.61 195.93
R39 ⋅2C+H2 + CO2 →1H2CO + ⋅C+O 32.05 1.61 31.57 42.80 1.43 42.37
R40 ⋅4CH2+ + CO2 →1H2CO + ⋅CO+ 87.15 1.01 86.85 118.06 1.06 117.74
R41 ⋅4CH2+ + CO2 →1H2CO + ⋅C+O −52.65 −1.03 −52.34 −36.15 −1.13 −35.81
R42 ⋅2C+H2 + ⋅2OH →1H2CO + H+ −85.77 −14.08 −81.58 −81.30 −14.02 −77.12
R43 ⋅2C+H2 + ⋅4OH →1H2CO + H+ −102.76 −21.93 −96.22 −97.46 −23.32 −90.51
R44 ⋅CH3 + O(1D) →1H2CO + ⋅H −117.92 −2.52 −117.17 −141.11 −2.54 −140.35
R45 ⋅CH3 + ⋅O(3P) →1H2CO + ⋅H −68.13 −4.71 −66.73 −73.18 −4.73 −71.77
R46 ⋅CH3 + ⋅4OH →1H2CO + 1H2 −171.66 −17.59 166.41 −166.21 −18.92 −160.57
R47 ⋅CH3 + ⋅4OH →1H2CO + ⋅3H2 20.18 −14.44 24.48 17.19 −15.85 21.92
R48 ⋅CH3 + ⋅ 2OH → 1H2CO + 1H2 −69.97 −7.10 −67.86 −71.11 −7.06 −69.00
R49 ⋅CH3 + ⋅ 2OH → 1H2CO + ⋅ 3H2 121.86 −3.95 123.04 112.29 −3.99 113.48
R50 ⋅CH3 + ⋅ 3O2 → 1H2CO + ⋅ 4OH 49.55 8.40 47.05 45.07 9.68 42.1
R51 ⋅CH3 + ⋅ 3O2 → 1H2CO + ⋅ 2OH −52.13 −2.09 −51.51 −50.03 −2.18 −49.38
R52 ⋅CH3 + 1O2 → 1H2CO + ⋅ 4OH 20.42 10.55 17.27 14.74 11.76 11.23
R53 ⋅CH3 + 1O2 → 1H2CO + ⋅ 2OH −81.26 0.06 −81.28 −80.37 −0.10 −80.34
R54 ⋅CH3 + ⋅NO2 → 1H2CO + HNO −51.00 −1.92 −50.43 −41.41 −1.65 −40.92
R55 C+ H3 + O(1 D) → 1H2CO + ⋅H+ −30.37 −1.97 −29.79 −50.31 −1.94 −49.73
R56 C+ H3 + ⋅O(3 P) → 1H2CO + ⋅H+ 19.42 −4.15 20.65 17.63 −4.13 18.86
R57 CH3 + + O(1 D) → 1H2CO + ⋅H+ −121.74 −6.66 −119.75 −135.45 −6.60 −133.48
R58 CH3 + + ⋅O(3 P) → 1H2CO + ⋅H+ −71.95 −8.84 −69.31 −67.51 −8.78 −64.90
R59 CH3 + + ⋅ 3O2 → 1H2CO + ⋅OH+ −70.48 −3.81 −69.34 −64.41 −3.84 −63.26
R60 CH3 + + ⋅ 3O2 → 1H2CO + ⋅O+ H −13.52 −6.00 −11.73 10.44 −6.01 12.23
R61 CH3 + + 1O2 → 1H2CO + ⋅OH+ −99.61 −1.67 −99.11 −94.74 −1.76 −94.22
R62 CH3 + + 1O2 → 1H2CO + ⋅O+ H −42.65 −3.86 −41.50 −19.90 −3.93 −18.73
R63 C+ H3 + ⋅ 3O2 → 1H2CO + ⋅OH+ 20.89 0.89 20.62 20.73 0.81 20.49
R64 C+ H3 + ⋅ 3O2 → 1H2CO + ⋅O+ H 77.85 −1.30 78.23 95.58 −1.36 95.98
R65 C+ H3 + 1O2 → 1H2CO + ⋅OH+ −8.25 3.03 −9.15 −9.60 2.89 −10.47
R66 C+ H3 + 1O2 → 1H2CO + ⋅O+ H 48.71 0.84 48.46 65.24 0.72 65.02
R67 CH3 + + ⋅ 4OH → 1H2CO + ⋅H2 + −133.55 −17.56 −128.31 −128.60 −18.87 −122.97
R68 CH3 + + ⋅ 2OH → 1H2CO + ⋅H2 + −31.87 −7.07 −29.76 −33.50 −7.01 −31.41
R69 C+ H3 + ⋅ 4OH → 1H2CO + ⋅H2 + −42.19 −12.86 −38.35 −43.46 −14.22 −39.22
R70 C+ H3 + ⋅ 2OH → 1H2CO + ⋅H2 + 59.50 −2.37 60.20 51.64 −2.36 52.35
R71 ⋅CHO + ⋅H → 1H2CO −87.90 −28.74 −79.33 −82.33 −28.76 −73.75
R72 ⋅CHO + ⋅ 2OH → 1H2CO + ⋅O(3 P) 14.14 −7.48 16.37 13.11 −7.51 15.35
R73 ⋅CHO + ⋅ 4OH → 1H2CO + ⋅O(3 P) −87.54 −17.97 −82.19 −81.99 −19.37 −76.21
R74 ⋅CHO + ⋅ 2OH → 1H2CO + O(1 D) 63.93 −9.66 66.81 81.05 −9.69 83.94
R75 ⋅CHO + ⋅ 4OH → 1H2CO + O(1 D) −37.75 −20.15 −31.74 −14.05 −21.55 −7.63
R76 ⋅CHO + 1H2 O → 1H2CO + ⋅ 4OH 132.05 6.63 130.07 128.96 7.95 126.59
R77 ⋅CHO + 1H2 O → 1H2CO + ⋅ 2OH 30.37 −3.86 31.52 33.86 −3.91 35.02
R78 ⋅CHO + H2 O2 → 1H2CO + ⋅H + 1O2 76.89 18.55 71.36 70.65 18.66 65.08
R79 ⋅CHO + H2 O2 → 1H2CO + ⋅H + ⋅ 3O2 47.76 20.69 41.59 40.31 20.74 34.13
R80 ⋅CHO + cis−HONO → 1H2CO + ⋅NO2 −2.39 −1.44 −1.96 −11.48 −1.80 −10.94
R81 ⋅CHO + trans−HONO → 1H2CO + ⋅NO2 −2.07 −1.65 −1.58 −10.93 −2.09 −10.31
R82 ⋅CHO + ⋅CHO → 1H2CO + 1CO −72.59 −7.73 −70.29 −72.13 −7.76 −69.82
R83 ⋅CHO +⋅CHO → 1H2CO + ⋅ 3CO 66.05 −5.28 67.63 73.48 −5.49 75.11
R84 ⋅CHO + HNO → 1H2CO + ⋅NO −39.79 −5.04 −38.28 −35.80 −5.19 −34.25
R85 ⋅CHO + HCN → 1H2CO + ⋅CN 38.26 −1.13 38.60 59.27 −1.41 59.69
R86 ⋅CHO + CH4 → 1H2CO + ⋅CH3 16.47 2.09 15.84 16.74 2.10 16.12
R87 HCN + 1H2 O → 1H2CO + 1NH 127.77 0.04 127.76 143.56 −0.05 143.57
R88 HCN + 1H2 O → 1H2CO + ⋅ 3NH 85.29 2.25 84.62 88.08 2.13 87.45
R89 CH4 + O(1 D) → 1H2CO + 2⋅H −13.56 28.31 −22.00 −42.04 28.31 −50.48
R90 CH4 + ⋅O(3 P) → 1H2CO + 2⋅H 36.23 26.12 28.44 25.89 26.13 18.10
R91 CH4 + O(1 D) → 1H2CO + 1H2 −117.44 4.65 −118.83 −135.41 4.73 −136.82
R92 CH4 + ⋅O(3 P) → 1H2CO + 1H2 −67.65 2.47 −68.38 −67.48 2.54 −68.24
R93 CH4 + O(1 D) → 1H2CO + ⋅ 3H2 74.39 7.79 72.07 47.99 7.80 45.66
R94 CH4 + ⋅O(3 P) → 1H2CO + ⋅ 3H2 124.19 5.61 122.51 115.92 5.62 114.25
R95 C2 H4 + O(1 D) → 1H2CO + ⋅ 1CH2 −103.80 12.11 −107.42 −61.18 12.25 −64.83
R96 C2 H4 + ⋅O(3 P) → 1H2CO + ⋅ 1CH2 −54.01 9.93 −56.97 6.75 10.06 3.75

Notes. The presented values of enthalpy (ΔH°), entropy (ΔS°), and Gibbs free-energy (ΔG°) were calculated at the CCSD(T)-F12/cc-pVTZ-F12 (black) and MP2/aug-cc-pVDZ (blue), corrected for ZPE, at a Tgas = 298.15 K, and Pgas = 1 Atm. The energy units of ΔH° and ΔG° are given in kcal mol−1, while for ΔS° are in cal mol−1 K−1.

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