Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-TZVPP
DOI: 10.14469/hpc/14360 Metadata
Created: 2024-06-22 18:01
Last modified: 2024-08-10 09:23
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/7893 | Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/12635 | TS4; Def2-TZVPP, G = -773.714835 ==> -774.559307 |
| 10.14469/hpc/12630 | TS 5 to 9, G = -773.718632 Def2-TZVPP G = -774.558275 |
| 10.14469/hpc/12632 | TS 6-9, angle scan => TS G = -773.734038 Def2-TZVPP, G =-774.570589 |
| 10.14469/hpc/12649 | 2 + Cl(-), Def2-TZVPP G = -1235.062564 ==> isomer, -1235.069607 |
| 10.14469/hpc/12642 | 1, G = -386.655237 Def2-TZVPP G = -387.077894 |
| 10.14469/hpc/12639 | TS 9a - 9b, G = -773.751246, IRC => Def2-TZVPP G = -774.590854 |
| 10.14469/hpc/12641 | HCl, G -460.684784 Def2-TZVPP => G = -460.850861 |
| 10.14469/hpc/12644 | 3: only as ion pair, G = -1233.975634 => Def2-TZVPP, G = -847.921600 |
| 10.14469/hpc/12645 | Phenyl cyclopropylidene component 1: 2* = -773.730744, Def2-TZVPP G = -387.077849 (-774.155698) |
| 10.14469/hpc/12646 | TS 5-6 + Cl(-) G = Def2-TZVPP New Cl position G = -1234.980510 |
| 10.14469/hpc/12651 | TS 6 - 9a, G = -773.728780 => Def2-TZVPP + Cl(-) G = -1234.985103 |
| 10.14469/hpc/12653 | TS 6-9, Def2-TZVPP, G =-774.570589 + Cl(-) G = -1234.988918 |
| 10.14469/hpc/13069 | 14, , =>Cp rotamer, G = -774.221789 NMR (spin spin,mixed) |
| 10.14469/hpc/13060 | 14, G = -773.382846 ==> Def2-TZVPP G = -774.219855, DG = +2.2 |
| 10.14469/hpc/13061 | 2: ==> Def2-TZVPP G = -774.223308 |
| 10.14469/hpc/13065 | 14, G = -773.382846 ==> Def2-TZVPP G = -774.219855, =>Cp rotamer, G = -774.221789 |
| 10.14469/hpc/12606 | TS4: + Cl(-) G = -1233.963222 |
| 10.14469/hpc/12640 | TS 9b-10 -773.725183 IRC Def2-TZVPP, G = -774.563408 |
| 10.14469/hpc/12638 | TS 9-10a -773.725065 (IRC) => Def2-TZVPP, G = -774.564298 |
| 10.14469/hpc/12658 | 2 + Cl(-), Def2-TZVPP TS for HCl addition G = -1235.051588 IRC |
| 10.14469/hpc/12647 | 3: + Cl(-), Def2-TZVPP G = -1234.993940 |
| 10.14469/hpc/12660 | 1: + HCL, TS, Def2-TZVPP, G = -847.903804 |
| 10.14469/hpc/12643 | TS 6-8, Def2-TZVPP, + Cl(-) G = -1234.985585 |
| 10.14469/hpc/12650 | TS 5 to 9, Def2-TZVPP G = -774.558275 +Cl(-) => G = -1234.980891 |
| 10.14469/hpc/12654 | TS 9-10a -773.725065 (IRC) => Def2-TZVPP, G = -774.564298 + Cl(-) G = -1234.984694 |
| 10.14469/hpc/12655 | 2 + Cl(-), Def2-TZVPP TS for HCl addition G = -1235.051588 |
| 10.14469/hpc/12666 | TS 9b-10 Def2-TZVPP, + Cl(-) TS G = -1234.985665 IRC ==> 2 isomer -1235.046983 |
| 10.14469/hpc/12656 | TS 11 - 9b, Def2-TZVPP + Cl(-) G = -1235.010616 |
| 10.14469/hpc/12648 | TS 6-8, Def2-TZVPP, + Cl(-) G = -1234.985585 IRC |
| 10.14469/hpc/12652 | TS4: + Cl(-) G = -1233.963222 Def2-TZVPP G = -1234.974341 IRC |
| 10.14469/hpc/12659 | TS 5-6 + Cl(-) G = Def2-TZVPP, G = -1234.980510 IRC |
| 10.14469/hpc/12661 | TS 9b-10 -773.725183 IRC Def2-TZVPP, G = -774.563408 + Cl(-) TS G = -1234.985665 IRC |
| 10.14469/hpc/12634 | TS4: + Cl(-) G = -1233.963222 Def2-TZVPP G = -1234.974341 |
| 10.14469/hpc/12662 | TS 9-10a -773.725065 (IRC) => Def2-TZVPP, G = -774.564298 + Cl(-) G = -1234.984694 IRC |
| 10.14469/hpc/12608 | TS 5-6 + Cl(-) G = -1233.873559 |
| 10.14469/hpc/12657 | TS 9b-10 -773.725183 IRC Def2-TZVPP, G = -774.563408 + Cl(-) TS G = -1234.985665 |
| 10.14469/hpc/12664 | 1: + HCL, TS, Def2-TZVPP, G = -847.903804 IRC |
| 10.14469/hpc/13066 | 2a: Def2-TZVPP G = -774.223306 |
| 10.14469/hpc/13070 | TS 11-13, G = -773.725632, IRC (smaller Gnorm) ==> + Cl(-) G = -1234.984713 |
| 10.14469/hpc/12665 | 1 + HCL, Def2-TZVPP, => 3: Ion pair G = -847.920113 |
| 10.14469/hpc/12737 | 6: (Ph) + Cl(-) G = -1234.989722 |
| 10.14469/hpc/12734 | 5: + Cl(-), Def2-TZVPP, G = -1235.005466 |
| 10.14469/hpc/12736 | 6: G = -773.734700 (Cp) => + Cl(-) |
| 10.14469/hpc/12624 | TS 6-8, Def2-TZVPP, (-773.72922 Def2-SVP) G = -774.566176 |
| 10.14469/hpc/12908 | 14: New product isomer, + HCl, Def2-TZVPP, G = -1235.067565 |
| 10.14469/hpc/12625 | TS 5 to 6, Def2-TZVPP, G = -773.727849 ==> -774.566451 |
| 10.14469/hpc/12909 | 11: Intermediate, Def2-TZVPP + Cl(-) G = -1235.0077 |
| 10.14469/hpc/12627 | 10 (= 2) + Cl(-), Def2-TZVPP G = -1235.062564 |
| 10.14469/hpc/12765 | H+ on its own, G = -0.170454 |
| 10.14469/hpc/12770 | 6: -773.731186 (H) => +Cl(-) G = -1234.988067 |
| 10.14469/hpc/12764 | TS 5 to 9, Def2-TZVPP G = -774.558275 +Cl(-) => G = -1234.980891 IRC |
| 10.14469/hpc/12772 | 8, G = -773.786317 + Cl(-) G = -1235.044135 |
| 10.14469/hpc/13080 | 14: New product isomer, + HCl, Def2-TZVPP, G = -1235.067565 ==> -1235.068652 ==> rotamer G = -1235.067216 |
| 10.14469/hpc/12771 | TS 5 to 6, G = -773.727849 IRC + Cl(-) G = -1234.987654 |
| 10.14469/hpc/12773 | : + HCL, TS, Def2-TZVPP, G = -847.903804 IRC ==> 2 as ion pair -847.920109 (lowest = -847.921600) |
| 10.14469/hpc/12782 | 9b: G = -773.751962 => + Cl(-), G = -1235.014464 |
| 10.14469/hpc/12768 | S 6-8, Def2-TZVPP, + Cl(-) G = -1234.985585 IRC => non-classical intermediate G = -1234.986889 |
| 10.14469/hpc/12916 | 14: New product isomer, + HCl, Def2-TZVPP, G = -1235.067565 ==> -1235.068652 |
| 10.14469/hpc/13280 | 13a, G = -773.779279, + Cl(-) Def-2TZVPP G = -1235.024202 |
| 10.14469/hpc/13282 | 13a, G = -773.779279, + Cl(-) Def2-TZVPP, G = -1235.038733 |
| 10.14469/hpc/13313 | TS 6-9, Ph mig, Cp-rotamer, G = -773.735197 IRC mirror invert ==> Def2-TZVPP, G = -774.570927 |
| 10.14469/hpc/13315 | TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573 ==> Def2-TZVPP G = -774.564901 |
| 10.14469/hpc/13312 | TS 9-12b, G = -773.743498 ==> Def2-TZVPP G = -774.583270 |
| 10.14469/hpc/13316 | TS 5 to 6, G = -773.718632, IRC Cp rotamer TS G = -773.730759 IRC ==> Def2-TZVPP G = -774.569691 |
| 10.14469/hpc/13317 | TS 9-10a -773.725065 (IRC) Cp rotamer 2 TS G = -773.734655 IRC ==> Def2-TZVPP G = -774.572617 |
| 10.14469/hpc/12812 | 3: + Cl(-), Def2-TZVPP G = -1234.993940 alt Cl position G = -1234.991715 |
| 10.14469/hpc/12808 | TS 8-2, Def2-TZVPP + Cl(-) G = -1235.051579 |
| 10.14469/hpc/13318 | TS 6 - 9a, G = -773.728780 epimer H-mig, G = -773.729494 IRC ==> Def2-TZVPP, G = -774.565916 |
| 10.14469/hpc/12814 | TS 8-2, Def2-TZVPP + Cl(-) G = -1235.051579 IRC ==> 8: G = -1235.050993 |
| 10.14469/hpc/13319 | TS 5 to 6, G = -773.718632, IRC Cp rotamer TS G = -773.730759 ==> Def2-TZVPP + Cl(-) G = -1234.993237 |
| 10.14469/hpc/13314 | TS 9-12, 2nd part. G = -773.752169 ==> Def2-TZVPP, G = -774.592288 |
| 10.14469/hpc/13328 | TS 9-12, cp rotamer ==> G= -773.744633 Frozen ==> TS G = -773.743498 ==> Def2-TZVPP G = -774.583268 |
| 10.14469/hpc/12810 | 10: G = -773.780177 + Cl(-), G = -1235.042259 |
| 10.14469/hpc/12819 | TS 8-2, Def2-TZVPP + Cl(-) G = -1235.051579 IRC |
| 10.14469/hpc/12919 | 14: New product isomer, + HCl, Def2-TZVPP, G = -1235.067565 ==> -1235.061840 |
| 10.14469/hpc/13371 | Cl(-),G = -460.417093 |
| 10.14469/hpc/12811 | 10: G = -773.780177 + Cl(-) iso for H removal, G = -1235.038402 |
| 10.14469/hpc/14358 | TS 12b-12, G = -1235.013075 |
| 10.14469/hpc/14356 | TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 |
| 10.14469/hpc/14357 | TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 IRC |
| 10.14469/hpc/12927 | TS 13-14, Def2-TZVPP, + Cl(-) G = -1235.045262 |
| 10.14469/hpc/13945 | TS 9-12, cp rotamer ==> Def2-TZVPP G = -774.585661 |
| 10.14469/hpc/13947 | 5: G = -773.743868 ==> Def2-TZVPP -774.582990 |
| 10.14469/hpc/13954 | 2: G = -773.385639 ==> Def2-TZVPP G = -774.223308 |
| 10.14469/hpc/13956 | 14, G = -773.382846 ==> Def2-TZVPP, G = -774.221792 ==> Ph rotamer G =-774.221443 |
| 10.14469/hpc/13955 | 2b: Def2-TZVPP, G = -774.202081 |
| 10.14469/hpc/13957 | 14, G = -773.382846 ==> Def2-TZVPP, G = -774.221792 ==> GMMX rotamerG = -774.221313 |
| 10.14469/hpc/13946 | 3: Cyclopropyl phenyl cation component G = -387.075506 ==> -773.730744 ==> Def2-TZVPP -774.577446 |
| 10.14469/hpc/13948 | 6: (Ph) G ==> -773.735537 ==> Def2-TZVPP G = -774.572160 |
| 10.14469/hpc/13949 | TS 6-9 => 9, G = -773.746366 (R,S) ==> Def2-TZVPP G = -774.584645 |
| 10.14469/hpc/13950 | TS 9-12, 2nd part. TS, mirror invert IRC => 12a G = -773.759426==> Def2-TZVPP G = -774.601269 |
| 10.14469/hpc/13951 | 12, Product, G = -773.778668 ==> Def2-TZVPP, G = -774.615777 |
| 10.14469/hpc/13952 | 14, G = -773.382846 ==> Def2-TZVPP, G = -774.221792 |
| 10.14469/hpc/13953 | 13a, G = -773.779279 ==> Def2-TZVPP, G = -774.618016 |
| 10.14469/hpc/14343 | 12b+ Cl(-) G = -1235.019515 |
| 10.14469/hpc/14372 | TS 6-9, Def2-TZVPP, G =-774.570589 + Cl(-) G = -1234.988918 => alt Cl(-) position to avoid abstraction => G = -1234.990339/-1234.990348 IRC Mirror invert |
| 10.14469/hpc/14374 | TS 6-9, Def2-TZVPP, + Cl(-) G = -1234.988918 => alt Cl(-) position to avoid abstraction => G = -1234.990339 Mirror invert |
| 10.14469/hpc/14365 | TS 6-9, Def2-TZVPP, G =-774.570589 + Cl(-) G = -1234.988918 => alt Cl(-) position to avoid abstraction G = -1234.990348 |
| 10.14469/hpc/14366 | TS 6 - 11, G = -773.728780 => Def2-TZVPP + Cl(-) => Alt Cl(-) G = -1234.978289 |
| 10.14469/hpc/14368 | TS 6-9, Def2-TZVPP, G =-774.570589 + Cl(-) G = -1234.988918 => alt Cl(-) position to avoid abstraction => G = -1234.990339/-1234.990348 IRC |
| 10.14469/hpc/14369 | TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 => TS 5 - 9 - 12b? ==> TS G = -1234.995983 IRC |
| 10.14469/hpc/14370 | TS 6 - 11, G = -773.728780 => Def2-TZVPP + Cl(-) => Alt Cl(-) G = -1234.978289 IRC |
| 10.14469/hpc/14387 | TS 6-11 H-Mig top face Def2-TZVPP, bond rotation top-bottom 7-8 frozen |
| 10.14469/hpc/14371 | TS 6 - 11, G = -773.728780 => Def2-TZVPP + Cl(-) => Alt Cl(-) G = -1234.978289 => epimer TS G = -1234.979205 |
| 10.14469/hpc/14338 | TS 12 - 14 +Cl(-) G = -1235.041838, IRC |
| 10.14469/hpc/14389 | TS 11b-13, + Cl(-) in alt position, G = -1234.982426 IRC Reverse |
| 10.14469/hpc/14375 | TS 11-13 + Cl(-), epimer G = -1234.987580 |
| 10.14469/hpc/14377 | TS 6-11 H-Mig top face G = -773.727852 ==> Def2-TZVPP G = -774.564932 |
| 10.14469/hpc/14367 | TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 => TS 5 - 9 - 12b? ==> TS G = -1234.995983 |
| 10.14469/hpc/14342 | 12, Product, G = -773.778668 ==> + Cl(-) Def2-TZVPP G = -1235.031499 |
| 10.14469/hpc/14344 | TS 6-9 => 9, G = -773.746366 (R,S) ==> Def2-TZVPP + Cl(-) G = -1235.021835 |
| 10.14469/hpc/14373 | TS 9 - 12b + Cl(-) Def2-TZVPP G = -1235.006987 => TS 5 - 9 - 12b? ==> TS G = -1234.995983 IRC step 30 |
| 10.14469/hpc/14383 | TS 11-2b, G = -773.725632, IRC (smaller Gnorm) ==> + Cl(-) in alt position, G = -1234.984713 ==> TS 11-13 G = -1234.982426 |
| 10.14469/hpc/14380 | 11 epi Def2-TZVPP G = -774.591258 |
| 10.14469/hpc/14336 | 11: G = -773.756765 ==> Def2-TZVPP G =-774.594226 |
| 10.14469/hpc/14394 | TS 11b-13, + Cl(-) in alt position, G = -1234.982426 IRC Forward |
| 10.14469/hpc/14395 | TS 11-11b G = -1235.009359 |
| 10.14469/hpc/14333 | TS 12 - 14 +Cl(-) G = -1235.041838 |
| 10.14469/hpc/14498 | TS 11-11b Def2-TZVPP, TS G = -774.589637 |
| 10.14469/hpc/14511 | TS 11-13, Def2-TZVPP G = -774.564901 ==> Cl (-), G = -1234.978370 |
| 10.14469/hpc/14508 | TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573 ==> Def2-TZVPP G = -774.564901 IRC forward |
| 10.14469/hpc/14509 | TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573 ==> Def2-TZVPP G = -774.564901 IRC reverse |
| 10.14469/hpc/14499 | TS 6-11 H-Mig top face Def2-TZVPP G = -773.727852 IRC ==> 11 epi G = -774.594806 |
| 10.14469/hpc/14518 | TS 11-13, Def2-TZVPP G = -774.564901 ==> Cl (-) G = -1234.978370, IRC |