ioChem-Find: Homogeneous_Reforming_of_Aqueous_Ethylene

Homogeneous_Reforming_of_Aqueous_Ethylene_Glycol

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-66

This dataset derived results are published in:

Manuscript title: Homogeneous Reforming of Aqueous Ethylene Glycol to Glycolic Acid and Pure Hydrogen Catalyzed by Pincer‐Ruthenium Complexes Capable of Metal‐Ligand Cooperation

DOI: 10.1002/chem.202005450

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Title	Author(s)	Program	Method(s)	Basis Set	Energy	Solv.	Vibr.
17	von Wolff, Niklas	Orca; 4.2.1; RELEASE	RKS	def2-TZVPP; def2-tzvpp/c	-1518.50483480; Eh
18	von Wolff, Niklas	Orca; 4.2.1; RELEASE	RKS	def2-TZVPP; def2-tzvpp/c	-1405.35304986; Eh
TS4BBn	von Wolff, Niklas	Orca; 4.2.1; RELEASE	RKS	def2-TZVPP; def2-tzvpp/c	-1822.84834731; Eh
TS4BEt2	von Wolff, Niklas	Orca; 4.2.1; RELEASE	RKS	def2-TZVPP; def2-tzvpp/c	-1709.68674492; Eh
17	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP DEF2TZVP/W06	-1518.97020041; Eh
18	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP DEF2TZVP/W06	-1405.82146168; Eh
TS4BBn	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP DEF2TZVP/W06	-1823.35744249; Eh
TS4BEt2	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP DEF2TZVP/W06	-1710.19882199; Eh
/_Energies Energies	von Wolff, Niklas	-	-	-	-	-	-
/Gaussian 3a	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian 3b	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS2B	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4D	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4CbpyEXP	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4Cbpy	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4C	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4BEXP	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4BbpyEXP	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4Bbpy	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	RM06L	DEF2TZVP/W06	-
/Gaussian TS4B	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	RM06L	DEF2TZVP/W06	-