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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2020	3_u2o4_o2	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	3-May-2020	1ts_h2_wa	Petrus, Enric	ADF; 2016	Single point	PBE	TZP	-
	3-May-2020	no3	Petrus, Enric	ADF; 2016	Geometry optimization	PBE	TZP	-
	30-Sep-2021	/Water/TS_water ch3sch3-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-553.981538185; Eh
	6-Aug-2020	/opt/interactions/Ni Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-204.52272638; eV
	6-Aug-2020	/opt/intermediates/Rh/I hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.88129568; eV
	30-Sep-2021	/Water/adducts_water/add_ch3cn ch3cn-sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-610.387591114; Eh
	30-Sep-2021	/Water/TS_water ch3sch3-br-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-491.353136529; Eh
	30-Sep-2021	/Water/TS_water ch3sch3-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-876.966212355; Eh
	5-May-2020	4T-red-H-site-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1844.12952521; eV

Results 19511-19520 of 103542 (Search time: 0.012 seconds).