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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cp_II_III_110 TS_H_Cp_II_III_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cp_110 II_H_Cp_110	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	GENECP	-
	21-Apr-2021	_Fe3_bare_TS2	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1953.56063107; eV
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_4_(S)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB2PLYP-FC	DEF2TZV	-1407.9976359; Eh
	26-Nov-2021	/Optimized_Structures Center_of_Cluster_5_(S)	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB2PLYP-FC	DEF2TZV	-1407.9998851; Eh
	10-Jan-2020	propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-381.691733107; Eh
	10-Jan-2020	propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-193.082230350; Eh
	25-Jun-2024	/Intermediates/Rh/100 C3H7NO2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-401.49018812; eV
	27-Jun-2023	tsE-B3jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2674.60259296; Eh

Results 32861-32870 of 104515 (Search time: 0.022 seconds).