An Ambimodal Trispericyclic Transition State

DOI: 10.14469/hpc/5590 Metadata

Created: 2019-04-30 07:32

Last modified: 2019-05-03 06:07

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)


Gaussian 16 calculations

Member of collection / collaboration

10.14469/hpc/177 Computation data for Henry Rzepa's blog


10.14469/hpc/5588 Houk TS1 6-31G(d) benzene IRC
10.14469/hpc/5589 Houk TS1 6-31G(d) water TS for second bond formation IRC
10.14469/hpc/5587 Houk TS1 6-31G(d) benzene
10.14469/hpc/5586 Houk TS1 6-31G(d) chloroform IRC
10.14469/hpc/5569 Houk TS1 6-31G(d) chloroform
10.14469/hpc/5567 Houk TS1 6-31G(d) water IRC
10.14469/hpc/5566 Houk TS1 6-31G(d), gas phase IRC
10.14469/hpc/5568 Houk TS1 Def2-TZVPP water G=-804.682270
10.14469/hpc/5584 Houk TS1 Def2-TZVPP, gas phase G=-804.661924
10.14469/hpc/5591 Houk TS2 Def2-TZVPP gas phase G=-804.661435
10.14469/hpc/5592 Houk TS3 Def2-TZVPP gas phase G=-804.661654
10.14469/hpc/5593 Houk TS1 Def2-TZVPP water IRC
10.14469/hpc/5565 Houk TS1 6-31G(d) water G=-804.395336
10.14469/hpc/5585 Houk TS1 6-31G(d) water TS for second bond formation G=-804.397810
10.14469/hpc/5564 Houk TS1 6-31G(d), gas phase G=-804.376378
10.14469/hpc/5598 Houk TS1 Def2-TZVPP IRC

Associated DOIs

Current dataset ...DOIDescription
References Article: Ambimodal Trispericyclic Transition State and Dynamic Control of Periselectivity