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Browsing by Author Escayola, Silvia

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Showing results 100 to 102 of 102 < previous

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Aug-2022	s_C7I7+_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RBLYP	SDD 6-311+G(D,P) GEN	-345.995593145; Eh
17-Aug-2022	t_C7Br7+3__BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UBLYP	6-311+G(D,P)	-18284.3771105; Eh
17-Aug-2022	t_C7Br7-_BLYP	Escayola, Silvia	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UBLYP	6-311+G(D,P)	-18285.7132542; Eh

Showing results 100 to 102 of 102 < previous