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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	TSA2_Ph_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1548.109676; Eh
20-May-2025	TSA2_Ph	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-1263.43884283; Eh
20-May-2025	TSA2_Me_dplno	Arranz, Isabel	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-970.31863149; Eh
17-Jul-2025	Int2_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	GENECP	-6131.1233581; Eh
17-Jul-2025	Int1_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	GENECP	-6131.0990119; Eh
17-Jul-2025	Int3_m06	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RM06	GENECP	-3656.9111446; Eh
11-Apr-2025	TS1S	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-19693.9071697; Eh
11-Apr-2025	TS1S-H	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVDZ LANL2DZ GEN	-18733.030828; Eh
11-Apr-2025	2c	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-3066.75205726; Eh
11-Apr-2025	N2	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ GEN	-109.534473161; Eh

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