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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-May-2025	IAuPPh3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1468.3371936; Eh
20-May-2025	TSA2_Me_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-972.6811212; Eh
20-May-2025	TSA2_Me	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G* SDD GENECP*	-688.195335890; Eh
20-May-2025	IAuPMe3_SP	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-892.9099746; Eh
17-Jul-2025	TS1_minor_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.1556113; Eh
17-Jul-2025	TS2_major_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.1611418; Eh
17-Jul-2025	TS2_minor_B3D3	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	DEF2TZVP	-4379.156343; Eh
17-Jul-2025	HE_DIPEA_radical_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UM062X	DEF2TZVP	-1233.2925378; Eh
17-Jul-2025	HE_DIPEA_m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RM062X	DEF2TZVP	-1233.4926334; Eh
17-Jul-2025	HE__m062x	Li, Yingzi	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UM062X	DEF2TZVP	-861.8478787; Eh

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