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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jul-2018	/ADF/ADF_P1/NO3 NO3	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-
	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	3_MECP	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	lanl2dz; 6-31+g(d)	-1051.05514145; 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
	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
	8-May-2018	3_TS1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	lanl2dz; 6-31+g(d)	-1051.05777702; Eh
	8-May-2018	2_TS1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1106.40054021; Eh
	8-May-2018	2_MECP	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	lanl2dz; 6-31+g(d)	-1106.39879482; Eh
	11-Feb-2022	TpBr3Cu_HNSi_s_v2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26982.0074691; Eh

Results 17261-17270 of 104512 (Search time: 0.011 seconds).