CCSD(T) calibration using HC≡CH => HC≡C* + H* => C⩸C + H*

DOI: 10.14469/hpc/5684 Metadata

Created: 2019-05-23 15:40

Last modified: 2020-05-18 09:00

Author: Henry Rzepa

License: Creative Commons: Public Domain Dedication 1.0

Funding: (none given)

Description

ΔΔE(H) 15.0 - 16.8 kcal/mol (exp). CCSD(T)/Def2-TZVPPD needs correction by ~+4.6 kcal/mol for the excessive calculated stability of C2 predicted by this method.wB97Xd/Def2-SVP needs correction by -27.8

Files

FilenameSizeTypeDescription
CC-75.7855463.log 113KB chemical/x-gaussian-log CCSD(T)/Def2-TZVPP log files
HCCH-77.1921235.log 161KB chemical/x-gaussian-log CCSD(T)/Def2-TZVPP log files
H-0.4998248.log 26KB chemical/x-gaussian-log CCSD(T)/Def2-TZVPP log files
HCC-76.471186.log 257KB chemical/x-gaussian-log CCSD(T)/Def2-TZVPP log files
C2-energies.txt 344 text/plain V1. Energies for HCCH => C2 + 2H calibration
C2-energies.txt 337 text/plain V2 Energies for HCCH => C2 + 2H calibration
C2-energies.txt 2KB text/plain V3 Energies for HCCH => C2 + 2H calibration

Member of collection / collaboration

DOIDescription
10.14469/hpc/5691 Startling bonds: revisiting C⩸N⊕, via the helium bond in N≡CHe⊕.

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