Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕.
DOI: 10.14469/hpc/5691 Metadata
Created: 2019-05-27 05:59
Last modified: 2020-05-18 08:19
License: Creative Commons: Public Domain Dedication 1.0
Funding: (none given)
Description
Gaussian 16 calculations
Member of collection / collaboration
| DOI | Description |
|---|---|
| 10.14469/hpc/177 | Computation data for Henry Rzepa's blog |
Members
| DOI | Description |
|---|---|
| 10.14469/hpc/5694 | Me3Si-CC-He(+) wB97XD/Def2-TZVPP TS for He dissociation + silyl migration, G=-487.828781 DG = 2.2 IRC |
| 10.14469/hpc/7165 | CH3-I-CC CCSD/Def2-TZVPP G = -412.764471 |
| 10.14469/hpc/5692 | He CCSD(T)/Def2-TZVPP G=-2.910901 |
| 10.14469/hpc/5693 | NC(+) CCSD(T)/Def2-TZVPP |
| 10.14469/hpc/5690 | NCHe(+) CCSD(T)/Def2-TZVPP freq G=-94.972325 (He = -2.910901, CN+ =-92.081549 ) = -94.99245 DG = -12.6 |
| 10.14469/hpc/5730 | (-)CCHe(+) CCSD(T)/Def2-TZVPPG=-78.643333 (C2 -75.799657, He -2.910906 = -78.710563) DG = -42.2 |
| 10.14469/hpc/5703 | LiNBHe(+) CCSD(T)/Def2-TZVPP G= -89.603092 (Li(+) -7.423434, BN -79.283111 , He -2.910906 = -89.617451 ) = -9.0 |
| 10.14469/hpc/5702 | LiBNHe(+) CCSD(T)/Def2-TZVPP G= -89.486145 (Li(+) -7.423434, BN -79.283111, He -2.910906 = -89.617451 ) = -82.3 |
| 10.14469/hpc/5701 | BN CCSD(T)/Def2-TZVPP G=-79.283111 |
| 10.14469/hpc/5700 | OC CCSD(T)/Def2-TZVPP G=-112.070113 |
| 10.14469/hpc/5698 | LiCCHe(+) CCSD(T)/Def2-TZVPP G=-86.062386 (Li(+) -7.423434, C2 -75.791997, He -2.910906 ) = -44.9 |
| 10.14469/hpc/5684 | CCSD(T) calibration using HC≡CH => HC≡C* + H* => C⩸C + H* |
Associated DOIs
| Current dataset ... | DOI | Description |
|---|---|---|
| References | 10.14469/hpc/5695 | Blog post: Following one’s nose: a quadruple bond to carbon. Surely I must be joking! |
| References | 10.14469/hpc/5696 | Blog post: Startling bonds: revisiting C⩸N+, via the helium bond in N≡CHe+. |
| References | 10.14469/hpc/5736 | Blog post: Diatomics with eight valence electrons |
| References | 10.26434/chemrxiv.8009633.v1 | Pre-print: Room-Temperature Chemical Synthesis of C2 |