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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Sep-2023	b3lypSP_H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.1026918; Eh
	4-Sep-2023	b3lypSP_H3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1140.0689038; Eh
	18-Jun-2024	/Transition_states/Pd/111 2021-2011+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Pt/110 CH_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/0001 O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Rh/110 C_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	6-Feb-2025	/Ru(tda)_py2/anchoring/4H_O_Ru O-Ru_4H	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	DZP; TZP	-824.075534; eV
	26-Aug-2024	geom131_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0141823; Eh
	26-Aug-2024	geom3_ee_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-6618.4681222; Eh
	26-Aug-2024	geom79_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4024464; Eh

Results 28601-28610 of 103542 (Search time: 0.015 seconds).