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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Mar-2024	TS5-6-S	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	DEF2SVP	-3637.31703258; Eh
10-Jul-2023	H2O_3_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-229.3441209; Eh
7-Mar-2024	TS2-3-S	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	DEF2SVP	-3037.93627768; Eh
10-Jul-2023	catalyst_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-3258.3524496; Eh
10-Jul-2023	BAr4F_ccpVTZ	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RwB97XD	CC-PVTZ GENECP	-3648.2937922; Eh
7-Mar-2024	TS1-2-S	Díaz Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	DEF2TZVP	-2617.0221716; Eh
15-Feb-2023	C_c1_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4646.484584; Eh
15-Feb-2023	C₂_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4646.4791225; Eh
15-Feb-2023	C_N2	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3893.84822290; Eh
15-Feb-2023	B	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3893.84611038; Eh

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