Table 6
Emerged (+) / submerged (−) TS Gibbs free-energy (Δ‡G) relative to thereactants free-energy (ΔG°) in DCDMCs.
| R/id | CCSD(T)-F12/ | MP2/ | TS type | Reaction |
|---|---|---|---|---|
| cc-pVTZ-F12 | aug-cc-pVDZ | paths | ||
| R3 | −327.63 | −325.99 | RA | 2 |
| R4 | −135.83 | −142.63 | RA | 2 |
| R5 | −189.01 | −180.41 | RA | 2 |
| R12 | −4.18 | 14.35 | Outer TS | 6 |
| R17 | −66.50 | −66.82 | Inner TS | 4 |
| R20 | −235.01 | −257.12 | RA | 2 |
| R21 | −185.19 | −189.16 | RA | 2 |
| R22 | −153.84 | −162.80 | RA | 2 |
| R24 | −48.14 | −34.61 | Inner TS | 3 |
| R25 | −69.38 | −51.60 | Inner TS | 4 |
| R26 | −18.98 | −4.25 | Inner TS | 4 |
| R27 | −40.22 | −21.24 | Inner TS | 3 |
| R28 | −31.33 | −5.76 | Inner TS | 3 |
| R29 | −185.59 | −189.52 | Direct | 2 |
| R30 | −67.94 | −68.62 | Inner TS | 3 |
| R33 | −58.63 | −52.73 | Inner TS | 3 |
| R44 | −114.53 | −130.32 | Inner TS | 3 |
| R45 | −64.71 | −62.36 | Inner TS | 3 |
| R46 | −100.43 | −95.98 | Inner TS | 3 |
| R48 | 0.67 | −1.50 | Outer TS | 3 |
| R51 | 16.65 | 30.56 | Outer TS | 3 |
| R53 | −14.83 | 7.86 | Inner TS | 3 |
| R71 | 5.24 | 8.21 | Outer TS | 3 |
| R73 | −86.38 | −80.79 | Direct | 2 |
| R82 | −13.36 | −14.36 | Inner TS | 3 |
Notes. The presented 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 = 13.2 K and 5.30 × 104 K cm−3 K cm−3 for reactions with detected reactants in DCDMCs. 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 kcal mol−1.
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