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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au23Ag2ks_SR-SH_COOH_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	17-Feb-2023	/M_P_din6_as_c3_253/Os_P_din6_as_c3_253 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.94281356; eV
	17-Feb-2023	/M_P_din6_as_c3_253/Rh_P_din6_as_c3_253 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.16822396; eV
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au23Ag2ks_SH-SH_CO_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-503.43646793; eV
	14-Jun-2024	/Au25_clusters/Au25-charged_react Au23Ag2ks_SH-SH_COOH_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	20-Mar-2024	I_N_W_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-850.023861; Eh
	20-Mar-2024	Int_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-636.1053801; Eh
	20-Mar-2024	W_W_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-229.4179772; Eh
	20-Mar-2024	TS1	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-559.5712216; Eh
	17-Feb-2023	/M_P_din6_as_c3_236/Rh_P_din6_as_c3_236 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.01770385; eV

Results 27821-27830 of 101944 (Search time: 0.015 seconds).