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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	irc_TS-0b_20250715230600	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.98619229194082; Eh
16-Jul-2025	f_TS-0b_20250715230548	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.98619165880427; Eh
16-Jul-2025	spx_ICu2Cl3_20250715230817	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-4960.00086503435614; Eh
16-Jul-2025	of_TS-1d_new_20250715230811	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5284.93476306651610; Eh
16-Jul-2025	of_PhCN_20250715230805	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-324.26045290321110; Eh
20-May-2025	Me3PAuBr_bp86_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	CC-PVTZ GENECP	-1014.2298347; Eh
16-Jul-2025	spx_I-2a_irc-b_20250715235040	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69532478909423; Eh
16-Jul-2025	spx_I-1a_20250715235034	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5205.77856577499915; Eh
16-Jul-2025	of_TS-2a-muNCR_new_20250715235028	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization TS	DFT	-	-5827.73709896970377; Eh
20-May-2025	A1_Me_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-634.09215211; Eh

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