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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Apr-2025	OI_5b	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-6738.585878866; Eh
22-Apr-2025	8a_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-925.5393520396; Eh
22-Apr-2025	7a_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-925.5442252219; Eh
22-Apr-2025	OI_6b	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-6738.530267202; Eh
22-Apr-2025	7b_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-964.8312442965; Eh
22-Apr-2025	8b_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-964.8212400893; Eh
22-Apr-2025	OI_8a	Aragay, Gemma	-	Geometry optimization	DFT	def2-TZVP	-6745.964747941; Eh
22-Apr-2025	8c_EM	Aragay, Gemma	-	Geometry optimization	DFT	def-SV(P)	-1004.113122630; Eh
6-May-2025	TS-COcleav-wat-dim_from_zn-COOH_cyclam-3e_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	LANL2DZ CC-PVDZ GEN	-1845.05460516; Eh
6-May-2025	TS-COcleav-wat-dim_from_zn-COOH_cyclam-2e_acetonitrile	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	LANL2DZ CC-PVDZ GEN	-1844.96930368; Eh

Results 91161-91170 of 91738 (Search time: 0.043 seconds).