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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Apr-2021	/N_sulfonylguanidine cn-ptol-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-689.306315780; Eh
8-May-2018	3_R_TD	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06; TD-FC	lanl2dz; 6-31+g(d)	-900.860845358; Eh
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	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	lanl2dz; 6-31+g(d)	-979.424294429; 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_2NO3_2H2O UO2_2NO3_2H2O	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
22-Jul-2018	/ADF/ADF_P1/UO2_NO3_2H2O UO2_NO3_2H2O	Petrus, Enric	ADF; 2016	Geometry optimization TS	DFT	TZP	-
22-Jul-2018	/ADF/ADF_P1/NO3 NO3	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
4-Jan-2022	/CH2OH_rotation_isomers/opt TS2doubleprime_Z	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.21508525; Eh

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