Gaseous carbon: The energetics of two forms of tetracarbon, C4.

DOI: 10.14469/hpc/11956 Metadata

Created: 2022-11-29 13:32

Last modified: 2022-12-14 17:42

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/11918 C4 TS3, C2v, CCSD(T)/Def2-TZVPPD, guess(mix), G =-151.516577
10.14469/hpc/11917 C4 monocyclo => bicyclo, TS2 CCSD(T)/Def2-TZVPPD, guess(mix) G =-151.517071
10.14469/hpc/11915 C4-Bicyclo product UCCSD(T)/Def2-TZVPPD, D2h, guess(mix), G = -151.553890
10.14469/hpc/11957 linear CC CCSD(T)/Def2-TZVPPD, G = -75.679025 2C2 G= -151.35805
10.14469/hpc/11916 linear CCCC CCSD(T)/Def2-TZVPPD guess(mix), G = -151.545714
10.14469/hpc/11920 C4 monocyclo => linear, TS1 CCSD(T)/Def2-TZVPPD, guess(mix), G = -151.510852
10.14469/hpc/11958 linear CC CCSD(T)/Def2-TZVPPD, G = -75.687345 2C2 = -151.37469
10.14469/hpc/11921 Monocyclic intermediate, G= -151.521681 => guess(mix) G = -151.517842

Associated DOIs

Current dataset ...DOIDescription
References 10.14469/hpc/10260 Calculations in DCM
References 10.14469/hpc/7693 IRC for dimerisation of two molecules of PhICC