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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSoa_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1593.5057187; Eh
20-May-2025	A1_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-636.871576330; Eh
20-May-2025	A1_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-636.9600651; 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
16-Jul-2025	spx_I-3b_irc-f_new_20250715235531	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.69231605893765; Eh
16-Jul-2025	spx_I-2b_irc-b_20250715235526	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.66142087396383; Eh
16-Jul-2025	spx_I-4b_20250715235536	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5745.62964505953187; Eh
16-Jul-2025	spx_Cu2Cl4_new_20250715235521	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5122.48787969660225; Eh
16-Jul-2025	spx_1_20250715235511	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-621.90906553820957; Eh
16-Jul-2025	spx_2_20250715235516	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-623.10644662411403; Eh

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