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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Mar-2026	int1e	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-6088.3352314; Eh
12-Mar-2026	Anthracene5	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-539.3004108; Eh
12-Mar-2026	TS1e	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-1227.8153646; Eh
12-Mar-2026	1c5	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-1227.8694733; Eh
12-Mar-2026	DCM	Li, Yingzi	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-959.6790207; Eh
16-Mar-2026	SP_TSE3b-chair_TPSShD3BJ	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1074.32683301956081; Eh
16-Mar-2026	SP_TSE3b-chair_PBE0D4	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.48327150721684; Eh
16-Mar-2026	SP_TSE3b-chair_B3LYPD3BJ	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.88307629167412; Eh
16-Mar-2026	SP_TSE3b-chair_M06D4	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.90158688267911; Eh
16-Mar-2026	SP_TSE3b-chair_M06	García-Padilla, Eduardo	Orca; 6.1.x; STABLE	Single point	DFT	def2-tzvppd; def2/J	-1073.90158688267911; Eh

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