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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
4-Feb-2026	EM_TERNARY_4b_5_TI1	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Geometry optimization	DFT	def-SV(P)	-6707.716274711; Eh
4-Feb-2026	TS_6a_out	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def-SV(P)	-925.3099497781; Eh
4-Feb-2026	TS_6b_out	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Geometry optimization TS	DFT	def-SV(P)	-964.5933674972; Eh
4-Feb-2026	TI_6b_SAE	Aragay, Gemma; Ballester, Pablo	-	Geometry optimization	DFT	def2-SV(P)	-6708.748326642; Eh
4-Feb-2026	EM_TERNARY_4b_5_TI1_SP_TZVP	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Single point	DFT	def2-TZVP	-6715.048804190; Eh
4-Feb-2026	EM_TERNARY_4a_5_TI1_SP_TZVP	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Single point	DFT	def2-TZVP	-6675.820731552; Eh
4-Feb-2026	EM_6b(AE)_TI1_SP_TZVP	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Single point	DFT	def2-TZVP	-6715.160625772; Eh
4-Feb-2026	EM_6a(AE)_TI1_SP_TZVP	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Single point	DFT	def2-TZVP	-6675.820731552; Eh
4-Feb-2026	EM_6a(AE)_TI1	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Geometry optimization	DFT	def-SV(P)	-6668.535678348; Eh
4-Feb-2026	EM_6b(AE)_TI1	Aragay, Gemma; Ballester, Pablo	TURBOMOLE; 7.8.1	Geometry optimization	DFT	def-SV(P)	-6707.839084968; Eh

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