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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_I-4b_20250715235435	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5745.73406450314451; Eh
16-Jul-2025	of_Cu2Cl4_new_20250715235415	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.81471880930712; Eh
16-Jul-2025	of_NH2BH2_20250715235443	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-81.98415999387917; Eh
20-May-2025	CH3I	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G* SDD GENECP*	-51.3347830573; Eh
20-May-2025	CH3I_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-335.7389652; Eh
20-May-2025	CH3CH3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-79.8680114; Eh
20-May-2025	CH3I_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-336.28753423; Eh
16-Jul-2025	spx_TS-2b_20250715235602	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.69947711619443; Eh
16-Jul-2025	spx_TS-1b_20250715235557	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5284.63346058332536; Eh
16-Jul-2025	spx_NH3BH3_20250715235552	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-83.28896609137661; Eh

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