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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2020	i451210	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-187.01257984; eV
	6-Jun-2021	/surfaces Pd(111)-2In-NSAisland	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-314.45002334; eV
	6-Jun-2021	/surfaces InPd(111)-Pd-t	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-96.72121990; eV
	6-Jun-2021	/surfaces Pd(111)-In-NSA	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.31016660; eV
	30-Sep-2021	/DCM/TS_DCM ch3seh-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3403.82397845; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1170.99174721; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-oTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1152.64020093; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch3-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1439.79637129; Eh
	30-Sep-2021	/DCM/TS_DCM ch3OTf-nh2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1057.57204269; Eh
	30-Sep-2021	/DCM/TS_DCM ch3och3-OTf-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1116.78729240; Eh

Results 59421-59430 of 104126 (Search time: 0.035 seconds).