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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Apr-2025	B	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4878.55791395; Eh
11-Apr-2025	TS3	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVDZ GEN	-3745.21428084; Eh
18-Jul-2025	spx_I-2e_in_20250718145004	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5745.62119721720956; Eh
18-Jul-2025	of_I-2e_in_20250718144924	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5745.77500803977182; Eh
17-Jul-2025	II_-_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP	-1377.0034928; Eh
17-Jul-2025	III_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP	-235.1806282; Eh
22-Jul-2025	spx_TS-1e-rev-CH-sing_20250722194527	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5827.66525627011470; Eh
22-Jul-2025	spx_I-1e-sing_20250722195539	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	def2-QZVP	-5744.41016936811775; Eh
20-May-2025	opt_PhSO2I	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-1077.67045443; Eh
20-May-2025	opt_cyclohexene	Rocha Guimaraes, Ana Beatriz	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DEF2SVP	-234.510125649; Eh

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