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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Zn/10m10 H_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	19-Mar-2026	/Ta Ta04O13-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-6.18211744; Eh
	6-Jun-2021	/surfaces Pd(111)-2In-surf	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.01955597; eV
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1412.43393741; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nch33-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1109.37909467; Eh
	30-Sep-2021	/DCM/TS_DCM ch3och2ch3-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1089.43286264; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch3-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1373.10986706; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1104.30343141; Eh
	30-Sep-2021	/DCM/TS_DCM ch3och3-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1050.10209088; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sh-Ts-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1333.79482398; Eh

Results 58031-58040 of 104126 (Search time: 0.034 seconds).