Table 4
Emerged (+) / submerged (−) TS Gibbs free-energy (Δ‡G) relative to thereactants free-energy (ΔG°) in DMCs.
| R/id | CCSD(T)-F12/ | MP2/ | TS type | Reaction paths |
|---|---|---|---|---|
| cc-pVTZ-F12 | aug-cc-pVDZ | |||
| R3 | −323.26 | −321.63 | RA | 2 |
| R4 | −131.74 | −138.54 | RA | 2 |
| R5 | −184.86 | −176.25 | RA | 2 |
| R9 | −10.87 | 1.44 | Inner TS | 6 |
| R12 | 6.90 | 18.93 | Outer TS | 6 |
| R17 | −59.72 | −60.03 | Inner TS | 4 |
| R19 | 7.50 | 7.24 | Outer TS | 3 |
| R20 | −230.76 | −252.87 | RA | 2 |
| R21 | −180.75 | −184.72 | RA | 2 |
| R22 | −149.80 | −158.75 | RA | 2 |
| R24 | −47.76 | −34.21 | Inner TS | 3 |
| R25 | −65.05 | −47.26 | Inner TS | 4 |
| R26 | −18.41 | −3.67 | Inner TS | 4 |
| R27 | −35.70 | −16.71 | Inner TS | 3 |
| R28 | −26.69 | −1.11 | Inner TS | 3 |
| R29 | −184.43 | −188.26 | Direct | 2 |
| R30 | −67.94 | −68.62 | Inner TS | 3 |
| R33 | −58.63 | −64.53 | Inner TS | 3 |
| R44 | −110.60 | −126.39 | Inner TS | 3 |
| R45 | −60.60 | −58.24 | Inner TS | 3 |
| R46 | −95.34 | −90.79 | Inner TS | 3 |
| R48 | 5.12 | 2.95 | Outer TS | 3 |
| R51 | 21.30 | 35.21 | Outer TS | 3 |
| R53 | −10.38 | 12.32 | Inner TS | 3 |
| R71 | 9.12 | 12.10 | Outer TS | 3 |
| R73 | −85.40 | −79.70 | Direct | 2 |
| R82 | −8.11 | −9.10 | Inner TS | 3 |
| R84 | 10.39 | 15.90 | Outer TS | 3 |
Notes. The presented Gibbs free energy values were calculated at the CCSD(T)-F12/cc-pVTZ-F12 (black) and MP2/aug-cc-pVDZ (blue) levels of theory and basis set, which include corrections for ZPE, at Tgas = 100 K and Pgas = 6.9 × 103 K cm−3, for reactions with detected reactants in DMCs. TS type (inner = submerged energy, outer = emerged energy, RA = radiative association), and reaction paths = number of reaction steps required to form products. The energy units of ΔG° are given in kcal mol−1.
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