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Showing results 192544 to 192563 of 317981 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Jun-2018	15DMF	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1855.22881541; Eh
4-Jun-2018	15F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-2007.56551436; Eh
15-Jun-2021	16	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GENECP	-
7-Dec-2021	16	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-
27-Jul-2023	16_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-115.577835456; Eh
28-Jul-2023	16_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-115.577835456; Eh
27-Jul-2023	16_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-116.001302770; Eh
28-Jul-2023	16_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-116.001302770; Eh
4-Jun-2018	16F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G**	-1893.09125919; Eh
19-Nov-2020	17	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2TZVP DEF2TZVP/W06	-1518.97020041; Eh
19-Nov-2020	17	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1518.50483480; Eh
15-Jun-2021	17	Laconsay, Croix	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-
7-Dec-2021	17	Laconsay, Croix	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-
27-Jul-2023	17_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-552.854391917; Eh
28-Jul-2023	17_neutral	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-552.854391917; Eh
27-Jul-2023	17_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-553.296920372; Eh
28-Jul-2023	17_protonated	Ahmed, Yusef	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RM062X	DEF2SVP	-553.296920372; Eh
4-Jun-2018	17F	Artus Suarez, Lluis	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-31+G**	-2293.82125993; Eh
19-Nov-2020	18	von Wolff, Niklas	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RM06L	DEF2TZVP DEF2TZVP/W06	-1405.82146168; Eh
19-Nov-2020	18	von Wolff, Niklas	Orca; 4.2.1; RELEASE	Single point	RKS	def2-TZVPP; def2-tzvpp/c	-1405.35304986; Eh

Showing results 192544 to 192563 of 317981 < previous next >