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Showing results 214627 to 214646 of 318925 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Jan-2021	C	Laconsay, Croix	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G(D,P)	-
4-Apr-2022	C	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM062X	DEF2SVP	-567.641502493; Eh
5-Jul-2023	C	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	DEF2SVP	-7963.58994323; Eh
29-Aug-2023	C	DeSnoo, William	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	DEF2SVP	-1384.68878258; Eh
4-Apr-2022	C-TS	Kojasoy, Volga	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RM062X	DEF2SVP	-1403.64714993; Eh
17-Nov-2021	C01	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-2489.80683223; Eh
17-Nov-2021	C01	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-2491.05950527; Eh
17-Nov-2021	C02	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-3277.39124198; Eh
17-Nov-2021	C02	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-3275.74930820; Eh
17-Nov-2021	C03	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-2151.67134083; Eh
17-Nov-2021	C03	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-2150.76781680; Eh
17-Nov-2021	C04	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1864.18605547; Eh
17-Nov-2021	C04	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-1865.03702767; Eh
17-Nov-2021	C05	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1977.21667736; Eh
17-Nov-2021	C05	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-1978.18370099; Eh
17-Nov-2021	C06	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-1864.20182888; Eh
17-Nov-2021	C06	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-1865.05402547; Eh
17-Nov-2021	C07	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM06L	DEF2SVP DEF2SVP/W06	-4013.15544513; Eh
17-Nov-2021	C07	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-4014.38476187; Eh
17-Nov-2021	C08	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-TZVPP/C	-2586.98345579; Eh

Showing results 214627 to 214646 of 318925 < previous next >