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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
20-Feb-2024	/CsSnX3/CsSnI3/Orthorhombic PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex	N/A	DFT	-	-60.68469630; eV
8-May-2018	4_TS1b	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1129.60758854; Eh
8-May-2018	4_MECP	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	lanl2dz; 6-31+g(d)	-1129.61654298; Eh
31-May-2024	/Profiles/Pd₂-mpg-C₃N₄ TS-H-VPH-Pd₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2024.83752191; eV
22-Jul-2018	/ADF/ADF_P1/Int Int	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
22-Jul-2018	/ADF/ADF_P1/UO2_2NO3_2H2O UO2_2NO3_2H2O	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
8-May-2018	4_R3	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	lanl2dz; 6-31+g(d)	-979.361994222; Eh
8-May-2018	4_R_TD	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06; TD-FC	lanl2dz; 6-31+g(d)	-979.424294427; Eh
22-Feb-2020	XVI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.33830422; Eh
22-Jul-2018	/ADF/ADF_P1/UO2_NO3_2H2O UO2_NO3_2H2O	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-

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