Cyclopentene synthesis by dimerisation of methylene cyclopropanes: Computational data@ Def2-SVP
DOI: 10.14469/hpc/14359 Metadata
Created: 2024-06-22 18:00
Last modified: 2024-08-01 10:48
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/7894 | 10, G = -773.780177 |
| 10.14469/hpc/7895 | 9b, G = -773.751962 |
| 10.14469/hpc/12603 | 3: Phenyl cyclopropylidene component G = -386.655238 ==> -773.730744 |
| 10.14469/hpc/12609 | TS 9a - 9b, G = -773.751246, IRC |
| 10.14469/hpc/12610 | TS 6-9, angle scan => TS G = -773.734038 IRC |
| 10.14469/hpc/12591 | 8, G = -773.786322 ==>epimer, G = -773.787750 |
| 10.14469/hpc/12604 | 3: Cyclopropyl phenyl cation component G = -387.075506 ==> -773.730744 |
| 10.14469/hpc/12614 | TS 5 to 9, G = -773.718632, IRC |
| 10.14469/hpc/12592 | 10, G = -773.772499 ==> epimer G = -773.777898 |
| 10.14469/hpc/12605 | 3: + Cl(-), G = -1233.975634 |
| 10.14469/hpc/12611 | TS 9b-10 -773.725183 IRC |
| 10.14469/hpc/12612 | TS 9-10a -773.725065 (IRC) |
| 10.14469/hpc/12628 | 6: G = -773.731186 (H mig) -773.732395 |
| 10.14469/hpc/12629 | 6: -773.731186 (H) => -773.731122 |
| 10.14469/hpc/12593 | 8, G = -773.786322 ==> epimer G = -773.788960 |
| 10.14469/hpc/12633 | TS 6 to 9a, H-mig G = -773.728780 IRC |
| 10.14469/hpc/12607 | TS4: G = -773.696217, IRC |
| 10.14469/hpc/12726 | 1: Phenyl cyclopropylidene component, Def2-SVP G = -773.48093 |
| 10.14469/hpc/13306 | TS 9-12b, G = -773.743498 IRC |
| 10.14469/hpc/12598 | 5: G = -773.743868 |
| 10.14469/hpc/13308 | 5 Cp rotamer -773.743294 |
| 10.14469/hpc/13310 | TS 6 - 9a, G = -773.728780 epimer G = -773.729494 Cp rotamer, G = -773.727658 |
| 10.14469/hpc/12617 | TS 5 to 6, G = -773.727849 IRC |
| 10.14469/hpc/13288 | TS 6-9 G = -773.734038 IRC ==> Mirror invert |
| 10.14469/hpc/13285 | 12, Product, G = -773.778668 |
| 10.14469/hpc/12911 | 13a, G = -773.779279 |
| 10.14469/hpc/13309 | TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573 |
| 10.14469/hpc/13292 | TS 9-12, S,R, G = -773.734998 ==> tight TS G = -773.73515 IRC 20 |
| 10.14469/hpc/12595 | 8: G = -773.786322, rotamer G = -773.782382 |
| 10.14469/hpc/12622 | 10: G = -773.780177 |
| 10.14469/hpc/13307 | TS 5 to 6, G = -773.718632, IRC Cp rotamer TS G = -773.730759 IRC |
| 10.14469/hpc/12727 | 2: (-773.384834 Cheryl) G = -773.385639 |
| 10.14469/hpc/13305 | TS 9-10a -773.725065 (IRC) Cp rotamer 2 TS G = -773.734655 |
| 10.14469/hpc/12693 | TS 6-8, G = -773.72922, epimer, Cp mig G = -773.727523 IRC |
| 10.14469/hpc/12619 | TS 6-8, G = -773.72922, IRC |
| 10.14469/hpc/13304 | TS 5 to 9, G = -773.718632, IRC Cp rotamer TS G = -773.730759 |
| 10.14469/hpc/13303 | TS 9-10a -773.725065 (IRC), Cp rotamer |
| 10.14469/hpc/13302 | TS 9-12, 2nd part. TS, mirror invert -773.746342 ==> cp rotamer ==> TS G = -773.752169 IRC => 12a G = -773.759426 |
| 10.14469/hpc/13278 | TS 9-12, IRC |
| 10.14469/hpc/13283 | TS 9-12, RP for 2nd part. IRC phase(8,25) |
| 10.14469/hpc/13298 | TS 9-12, 2nd part. TS, mirror invert -773.746342 ==> cp rotamer ==> TS G = -773.752169 IRC |
| 10.14469/hpc/13289 | TS 9-12, TS, first part, G = -773.745275 ==> 2nd part. G = -773.746342, mirror invert IRC |
| 10.14469/hpc/12705 | TS 5 to 9, G = -773.718632, => epi G =-773.727461 IRC |
| 10.14469/hpc/13284 | TS 6-9, Ph mig, Cp-rotamer, IRC product, mirror invert, Cp rotamer, -773.744763 |
| 10.14469/hpc/13290 | TS 9-12, S,R, G = -773.734998 ==> tight TS G = -773.73515 |
| 10.14469/hpc/13286 | TS 9-12, 2nd part. TS, mirror invert -773.746342 |
| 10.14469/hpc/12600 | TS 6-9 => 9, G = -773.746366 (R,S) |
| 10.14469/hpc/13293 | TS 9-12, TS, first part, G = -773.745275 ==> 2nd part. G = -773.746342, IRC |
| 10.14469/hpc/12621 | 10a: G = -773.772499 IRC ==> G = -773.775704 |
| 10.14469/hpc/13281 | TS 9-13, G = -773.732921 S,R, G = -773.734998 |
| 10.14469/hpc/13294 | TS 9-12, 2nd part, cp rotamer ==> TS G = -773.752169 |
| 10.14469/hpc/12623 | 6: G = -773.731186 (H mig) G = -773.734700 |
| 10.14469/hpc/12922 | TS 11-13, G = -773.725632, IRC (smaller Gnorm) |
| 10.14469/hpc/13297 | TS 6-9 => 9, G = -773.746366 (R,S) => RP to 12 ==> TS, G = -773.752169 |
| 10.14469/hpc/12696 | TS 5 to 9, G = -773.718632, => epi G =-773.727461 |
| 10.14469/hpc/12597 | 9: -773.737100 ==> epimer (S,S) -773.745685 |
| 10.14469/hpc/13071 | 14, G = -773.382846 ==>>Cp rotamer, G -773.384804 |
| 10.14469/hpc/12613 | TS4; G = -773.714835 IRC |
| 10.14469/hpc/12917 | TS 11-13, G = -773.725632, IRC |
| 10.14469/hpc/12735 | 6: (Ph) G ==> -773.735537 |
| 10.14469/hpc/13277 | TS 9-12, G = -773.732921 |
| 10.14469/hpc/12774 | 9b: G = -773.751962 |
| 10.14469/hpc/12616 | 8, G = -773.786322 ==> Cp rotamer G = -773.782383 |
| 10.14469/hpc/12694 | TS 6-9, angle scan => TS G = -773.734038 , Ph mig, epimer G = -773.735197 IRC |
| 10.14469/hpc/12594 | 5: -773.742314 ==> G = -773.737503 |
| 10.14469/hpc/13279 | TS 9-13, RP for 2nd part. TS |
| 10.14469/hpc/12695 | TS 6 - 9a, G = -773.728780 epimer H-mig, G = -773.729494 IRC |
| 10.14469/hpc/12626 | TS 6 - 9a, G = -773.728780 |
| 10.14469/hpc/12915 | 14, G = -773.382846 |
| 10.14469/hpc/12620 | 8, G = -773.786322 (from IRC) ==G = -773.786317 |
| 10.14469/hpc/13299 | TS 9-12b, cp rotamer ==> G= -773.744633 Frozen ==> TS G = -773.743498 |
| 10.14469/hpc/13287 | TS 6-9, Ph mig, Cp-rotamer, G = -773.735197 IRC mirror invert |
| 10.14469/hpc/13295 | 9, G = -773.746366 (R,S) => Cp rotamer G = -773.745411 |
| 10.14469/hpc/12907 | TS 9b-10 -773.725183 ==> Cp/Ph rotamer preparing for Ph migration, G = -773.725632 |
| 10.14469/hpc/12596 | 5: G =-773.742314 => Cp rotamer G = -773.737507 |
| 10.14469/hpc/12667 | TS 6 - 9a, G = -773.728780 epimer G = -773.729494 |
| 10.14469/hpc/12602 | TS 6-9, angle scan => TS G = -773.734038 |
| 10.14469/hpc/12601 | TS4; G = -773.696217, ==> rotamer G = -773.714835 |
| 10.14469/hpc/13311 | TS 9-10a -773.725065 (IRC) Cp rotamer 2 TS G = -773.734655 IRC |
| 10.14469/hpc/12914 | TS 11-13, G = -773.749975 |
| 10.14469/hpc/12697 | 5: -773.742314 => -773.743725 G = -773.743868 epi => -773.743291 |
| 10.14469/hpc/13300 | TS 9-12, cp rotamer ==> G= -773.744633 ==> rotamer2 G = -773.748375, π-complex RP to 12 = TS G = -773.749264 |
| 10.14469/hpc/12910 | 11: G = -773.756765 ==> epimer G = -773.753780 |
| 10.14469/hpc/12672 | TS 6-8, G = -773.72922, epimer, Cp mig G = -773.727523 |
| 10.14469/hpc/12912 | 11: G = -773.756765 ==> epimer => rotamer, G = -773.756223 |
| 10.14469/hpc/13291 | TS 9-12, TS, first part, G = -773.745275 ==> 2nd part. G = -773.746342, |
| 10.14469/hpc/12903 | TS 6 - 9a, G = -773.728780 epimer H-mig, G = -773.729494 IRC ==> 11 G = -773.756765 |
| 10.14469/hpc/12682 | TS 6-9, angle scan => TS G = -773.734038 , Ph mig, epimer G = -773.735197 |
| 10.14469/hpc/13296 | TS 9-12, cp rotamer ==> G= -773.744633 ==> rotamer2 G = -773.748375, π-complex |
| 10.14469/hpc/12599 | 6: G = -773.733317, epimer collapsing to 9? G = -773.745969 (S,S) |
| 10.14469/hpc/14378 | 11 epi Def2-SVP G = -773.752413 |
| 10.14469/hpc/14495 | 11b, Def2-SVP, G = -773.753231 |
| 10.14469/hpc/14497 | TS 11-11b Def2-SVP, G = -773.749155 |
| 10.14469/hpc/14501 | TS 11-13, G = -773.725632, IRC, Cp rotamer, G = -773.726573 IRC |
| 10.14469/hpc/14496 | TS 6-11 H-Mig top face Def2-SVP G = -773.727852 IRC ==> 11 epi G = -773.756303 |