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Showing results 21 to 40 of 82 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Feb-2018	/BP_Opt/LaPr/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/LaPr_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrGd/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrGd/Inv/Restart Restart	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrGd_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrGd_NoLigands/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
7-Feb-2018	/BP_Opt/PrLu/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZ2P; TZP	-
7-Feb-2018	/BP_Opt/PrLu/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP; TZ2P	-
7-Feb-2018	/BP_Opt/PrLu_NoLigands/Exp Exp	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP; TZ2P	-
7-Feb-2018	/BP_Opt/PrLu_NoLigands/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZ2P; TZP	-
13-Sep-2023	conh35-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-429.467591329; Eh
13-Sep-2023	conh35-H2eta1_vacuum1	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-428.818752865; Eh
13-Sep-2023	cro3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-313.846040444; Eh
13-Sep-2023	cro3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-313.827545598; Eh
13-Sep-2023	cunh33-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G SDD GENECP*	-367.972159627; Eh
13-Sep-2023	cunh33-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UB3LYP	6-31+G SDD GENECP*	-367.653479072; Eh
13-Sep-2023	fecl2-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G SDD GENECP*	-1045.39428888; Eh
13-Sep-2023	fecl2-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	UB3LYP	6-31+G SDD GENECP*	-1045.23427025; Eh
13-Sep-2023	h2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G GENECP*	-1.17556854684; Eh
13-Sep-2023	h2_eta1_incl2_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	RB3LYP	6-31+G SDD GENECP*	-923.237376267; Eh

Showing results 21 to 40 of 82 < previous next >