| FAIR Data Table. Free energies for cationic rearrangement cascade.a | |||||||
|---|---|---|---|---|---|---|---|
| Speciesb | ΔG298 (Def2-SVP) | ΔΔG298 (Def2-SVP) | DOI for 3D Model | TS IRC | ΔG298 (Def2-TZVPP) | Intimate ion pairc | Separated ion pair |
| 2*1+H+ | -773.48093 (2*1: -773.310476) | +156.8 | 12726 | - | -774.326152 (2*1: -774.155698) | -1,235.006559 | |
| TS 1 to 3 | - | - | 12660 | 12664 | - | -1,234.981653 | |
| 3 | -773.730744 | 0.0 | 12604 | - | -774.577446 | -1,234.999449 | -1,234.994539 |
| TS 3 to 5 | -773.714835 | 10.0 | 12601 | 12613 | -774.559307 | -1234.974341 | -1,234.97640) |
| 5 | -773.743868 | -8.2 | 12598 | - | -774.582990 | -1235.005466 | -1,235.000083) |
| TS 5 to 6 | -773.730759 | 0.0 | 13304 | 13307 | -774.569691 | -1234.987654 | -1,234.986784) |
| 6 | -773.735537 | -3.0 | 12735 | - | -774.572160 | -1234.989722 | -1,234.989253) |
| TS 6 to 9 | -773.735197 | -2.8 | 12682 | 12694 | -774.570927 | -1234.988918 | -1,234.98802) |
| 9 | -773.746366 | -9.8 | 12600 | - | -774.584645 | -1235.021835 | -1,235.001738) |
| TS 9 to 12b | -773.743498 | -8.0 | 13299 | 13306,6025 | -774.583270 | -1235.006987 | -1,235.000363) |
| 12b | -773.759426 | -18.0 | 13302 | - | -774.601269 | -1235.019515 | -1,235.018362) |
| TS 12b to 12 | -773.752169 | -13.4 | 13294 | 13298, ??? | -774.592288 | 6003 | -1,235.009381) |
| 12 | -773.778668 | -30.0 | 13285 | - | -774.615777 | -1235.031499 | -1,235.03287) |
| TS 12 to 14 | - | - | 14333 | 14338 | - | -1235.041838 | |
| 14 + H+ | -773.555258 (14: -773.384804) | +110.1 (-46.6) | 13071 | - | -774.392246 (14:-774.221792, -41.5) | -1235.068652 | -39.0) |
| TS 6 to 8 | -773.72922 | - | 12643 | 12819 | -774.566176 | -1234.985585 | |
| 8 | -773.786322 | - | 12814 | - | -774.623915 | -1235.050993 | -1,235.041008 |
| TS 8 to 2 | - | - | 12808 | 12648 | - | -1235.051579 | |
| 2 + H+ | -773.556093 (2:-773.385639) | - | 12649 | - | -774.393762 (2: -774.223308) | -1235.069607 | |
| TS 6 to 11 | -773.729494 | - | 12651 | 12819 | -774.565916 | -1234.985103 | -1,234.98301) |
| 11 | -773.756765 | - | 12909 | - | -774.594226 | -1235.00770 | -1,235.011319) |
| TS 11 to 13 | -773.726573 | - | 13070 | 12917,14340 | -774.564901 | -1234.984714 | -1,234.981994) |
| 13 | -773.779279 | - | 13282 | - | -774.618016 | -1235.038733 | -1,235.035109) |
| TS 13 to 14 | - | - | 12927 | 14339 | - | -1235.045262 | |
| 14 + H+ | -773.555258 (14: -773.384804) | - | 12916 | - | -774.392246 (14:-774.221792, -41.5) | -1235.068652 | |
| TS 11 to 9b | -773.751246 | - | 12609 | 12609, 14341 | - | -1235.010616 | |
| 9b | -773.751962 | - | 12782 | -774.593325 | -1235.014464 | -1,235.010418 | |
| TS 9b to 2b | - | - | 12657 | 12661 | - | -1234.985665 | |
| 2b + H+ | -773.535525 (2b: -773.365071) | - | 12666 | - | -774.202081 | -1235.046983 | |
| TS 9 to 2 | - | - | 12654 | 12662 | - | -1234.984694 | |
| 2 + H+ | -773.556093 (2:-773.385639) | - | 12649 | - | -774.393762 (2: -774.223308) | -1235.069607 | |
| aCalculations at the B3LYP+GD3+BJ/SCRF=2,2,2-trifluoroethanol level with indicated basis set, with ΔG in kcal/mol at 298.15K and 1 atm. Overall data repository collection DOI: 10.14469/hpc/13611. This table has DOI: 10.14469/hpc/14328. Click on ΔG298‡ energy hyperlink to load repository data. Click on 3D hyperlink to load 3D interactive model. b. Energy of H+ -0.170454; Cl- -460.417093 Hartree (Def2-TZVPP basis). cEnergy for contact ion-pair. (Value for separated ion-pair) | |||||||