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FAIR Data Table. Free energies for cationic rearrangement cascade.a
SpeciesbΔG298 (Def2-SVP)ΔΔG298 (Def2-SVP)DOI for 3D ModelTS IRCΔG298 (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 - 6001 -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 - 6000 -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/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)