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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Sep-2020	/Orca 10	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1708.59633789; Eh
	11-Sep-2020	/Orca H2O	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-76.44014128; Eh
	11-Sep-2020	/Orca TS2F	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1634.43079177; Eh
	11-Sep-2020	/Orca TS5C	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1481.75956315; Eh
	19-Nov-2020	18	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2TZVP DEF2TZVP/W06	-1405.82146168; Eh
	11-Sep-2020	/Gaussian 3b	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2TZVP/W06	-
	11-Sep-2020	/Gaussian TS3C	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2TZVP/W06	-
	11-Sep-2020	/Gaussian TS1CbpyEXP	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RM06L	DEF2TZVP/W06	-
	11-Sep-2020	/Gaussian H2O	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06L	DEF2TZVP/W06	-
	11-Sep-2020	/Gaussian 11EXP	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RM06L	DEF2TZVP/W06	-

Results 41-50 of 636 (Search time: 0.001 seconds).