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Table 8

Emerged (+) / submerged (−) TS Gibbs free-energy (Δ‡G) relative to the reactants free-energy (ΔG°) in CELMPs.

Region I (20K) Region II (80K) Region III (150K)
R/id CCSD(T)-F12 MP2 CCSD(T)-F12 MP2 CCSD(T)-F12 MP2 TS type R/paths
R1 7.42 11.46 8.89 12.93 10.32 14.37 Outer TS 5
R3 −327.60 −325.96 −325.79 −324.16 −323.89 −322.28 RA 2
R4 −135.83 −142.62 −134.21 −141.00 −132.53 −139.34 RA 2
R5 −189.01 −180.40 −187.34 −178.74 −185.62 −177.01 RA 3
R9 −21.42 −3.15 −14.96 −1.16 −7.59 0.98 Inner TS 6
R12 −3.64 14.38 2.81 16.35 10.16 18.41 Outer TS 6
R17 −66.30 −66.61 −62.82 −63.13 −58.92 −59.22 Inner TS 4
R19 0.91 0.65 4.39 4.13 8.33 8.08 Outer TS 3
R20 −234.99 −257.10 −233.26 −255.36 −231.51 −253.62 RA 2
R21 −185.16 −189.12 −183.29 −187.25 −181.40 −185.36 RA 2
R22 −153.83 −162.79 −152.24 −161.20 −150.67 −159.62 RA 2
R24 −48.13 −34.59 −47.87 −34.33 −47.45 −33.90 Inner TS 3
R25 −69.37 −51.59 −67.58 −49.79 −65.70 −47.90 Inner TS 4
R26 −18.95 −4.22 −18.57 −3.83 −17.99 −3.25 Inner TS 4
R27 −40.19 −21.21 −38.28 −19.28 −36.25 −17.24 Inner TS 3
R28 −31.29 −5.72 −29.29 −3.71 −27.16 −1.57 Inner TS 3
R29 −185.52 −189.45 −184.73 −188.60 −183.60 −187.37 Direct 2
R30 −74.58 −75.29 −72.85 −73.55 −71.08 −71.78 Inner TS 3
R31 −19.32 −23.99 −17.34 −22.00 −15.22 −19.87 Inner TS 3
R33 −65.68 −59.81 −63.86 −57.98 −61.99 −56.10 Inner TS 3
R44 −113.02 −128.80 −111.56 −127.34 Inner TS 3
R45 −63.06 −60.70 −61.45 −59.09 Inner TS 3
R46 −98.07 −93.54 −95.45 −90.82 Inner TS 3
R48 2.56 0.39 4.57 2.41 Outer TS 3
R51 18.69 32.60 20.87 34.76 Outer TS 3
R53 −14.80 7.88 −12.94 9.76 −10.96 11.75 Inner TS 3
R71 5.23 8.21 6.71 9.69 8.15 11.13 Outer TS 3
R73 −86.33 −80.73 −85.67 −80.00 −84.67 −78.91 Direct 2
R81 24.87 45.37 Outer TS 2
R82 −13.28 −14.28 −10.86 −11.86 −8.19 −9.17 Inner TS 3
R89 −13.00 −33.21 −12.53 −32.73 −12.66 −32.86 Inner TS 4
R91 −48.24 −67.71 −46.83 −66.30 −45.47 −64.93 Inner TS 3
R92 1.60 0.27 3.14 1.81 4.65 3.33 Outer TS 3

Notes. The presented values were calculated at the CCSD(T)-F12/cc-pVTZ-F12 (black) and MP2/aug-cc-pVDZ (blue) which include corrections for ZPE; TS type (inner = submerged energy; outer = emerged energy; RA = radiative association; reaction paths = number of reaction steps required to form products. The considered temperature and pressure for calculations for the different regions were as following: region I/Tgas = 20 K and Pgas = 2.29 × 107 K cm−3, region II/Tgas = 80 K and Pgas = 7.06 × 107 K cm−3, and region III/Tgas = 150 K and Pgas = 6.08 × 108 K cm−3. The energy units of ΔG° are given in kcal mol−1.

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