DOI: 10.14469/hpc/6554 Metadata

Created: 2019-12-26 18:18

Last modified: 2020-01-01 17:43

Author: Henry Rzepa

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/6579	HF only, CCSD(T), G = -100.351481
10.14469/hpc/6583	:C=C: only, CCSD(T), singlet, alter 6 7 G = -75.741364 DG = 36.0
10.14469/hpc/6582	C≡C only, CCSD(T), triplet alter 4 6 G = -75.755723 ΔG = 27.0 relative to singlet.
10.14469/hpc/6584	FHC≡C Hydrogen bond CCSD(T)/ Def2-TZVPP, triplet alter 9 11, goometry optimization to dissociation
10.14469/hpc/6587	FH...:C=C:...H-F CCSD(T)/Def2-TZVPP bis-carbene,DG = -276.432065 DG = 43.7
10.14469/hpc/6588	FH...:C≡C:...H-F CCSD(T)/Def2-TZVPP triplet alter 14 16 Geometry optimisation to dissociation
10.14469/hpc/6581	FH...C⩸C...H-F CCSD(T)/Def2-TZVPP singlet, quadruple. G = -276.501685 ΔG = 0.0, geometry optimization to dissociation
10.14469/hpc/6580	C⩸C only, CCSD(T), singlet, G = -75.798723, ΔG = 0.0
10.14469/hpc/6552	FHC⩸C Hydrogen bond CCSD(T)/Def2-TZVPP, E = -176.12908440, ΔE = 0.0 ΔG = 0.0, geometry optimization to dissociation
10.14469/hpc/6568	FHC⩸C Hydrogen bond Def2-TZVPP :C=C: state E = CCSD(T,E4T) = (T)
10.14469/hpc/6556	FHC⩸C Hydrogen bond CCSD(T)/Def2-TZVPP :C=C: state, ΔG = 39.3 ΔG = +3.3 relative to FH + :C=C:

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