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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_29_30_31_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.48069234; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_29_30_32_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.52717416; eV
	4-Aug-2022	/Sampling Pt-2O-bulkvac-4ce3-pos_29_30_32_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-849.51124745; eV
	21-Sep-2021	/bulk Ba-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-3.80385826; eV
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m1-m-ZnZrOx-vac-s-15	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.99276342; eV
	18-Jun-2024	/Transition_states/Pd/111 2223-1112+1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS33_Vprima TSS33_Vprima_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1099.2582336; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/V_prima V_prima_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1099.3118499; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II/NBO II_NBO	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1007.1951054; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/II II_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1007.4293748; Eh

Results 62951-62960 of 104471 (Search time: 0.035 seconds).