| FAIR Data Table. Free energies for cationic rearrangement cascade.a | ||||||
|---|---|---|---|---|---|---|
| Species | ΔG298 (Def2-SVP) | ΔΔG298 | DOI for 3D Model | TS IRC | ΔG298 (Def2-TZVPP) | +HCl (Def2-TZVPP)c |
| 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 | 5990 (-1,235.001738) |
| TS 9 to 12b | -773.743498 | -8.0 | 13299 | 13306 | -774.583270 | Run (-1,235.000363) |
| 12b | -773.759426 | -18.0 | 13302 | - | -774.601269 | 5987 (-1,235.018362) |
| TS 12b to 12 | -773.752169 | -13.4 | 13294 | 13298 | -774.592288 | 5997 (-1,235.009381) |
| 12 | -773.778668 | -30.0 | 13285 | - | -774.615777 | 5989 (-1,235.03287) |
| TS 12 to 14 | - | - | 14333 | 5992 | - | -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 | - | needs doing | -1235.050993 |
| TS 8 to 2 | - | - | 12808 | 12648 | - | -1235.051579 |
| 2 + H+ | -773.385639 | - | 12649 | - | -774.223308 | -1235.069607 |
| TS 6 to 11 | -773.729494 | - | 12651 | 12819 | -774.565916 | -1234.985103 (-) |
| 11 | -773.756765 | - | 12909 | - | needs doing | -1235.00770 |
| TS 11 to 13 | -773.726573 | - | 13070 | 12917,5989 | -774.564901 | -1234.984714 |
| 13 | -773.779279 | - | 13282 | - | -774.618016 | -1235.038733 |
| TS 13 to 14 | - | - | 12927 | 5994 | - | -1235.045262 |
| 14 + H+ | -773.555258 (14: -773.384804) | - | 12916 | - | -774.221792 | -1235.068652 |
| TS 11 to 9b | -773.751246 | - | 12609 | 12609, 5995 | - | -1235.010616 |
| 9b | -773.751962 | - | 12782 | 5999 | -1235.014464 | |
| TS 9b to 2b | - | - | 12657 | 12661 | - | -1234.985665 |
| 2b + H+ | 5998 | - | 12666 | - | -774.202081 | -1235.046983 |
| TS 9 to 2 | - | - | 12654 | 12662 | - | -1234.984694 |
| 2 + H+ | -773.385639 | - | 12649 | - | -774.223308 | -1235.069607 |
| aCalculations at the B3LYP+GD3+BJ/Def2-SVPP/SCRF=2,2,2-trifluoroethanol level, 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. bClick on hyperlink to reveal data collection for specific substituent, including IRC (Intrinsic reaction coordinates) calculations. cEnergy for contact-ion pair. (Value for ion-separated pair) | ||||||