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

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

Gaussian 16 calculations

Member of collection / collaboration

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

Members

DOIDescription
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 ...DOIDescription
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

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