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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Dec-2021	ch3cooh-oTs-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1124.22549746; Eh
	9-Dec-2021	ch3nh3-ph2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-438.997067993; Eh
	9-Dec-2021	ch3nh3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-96.3508744087; Eh
	1-Mar-2022	110-2x2-Ag-4O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-574.54672467; eV
	1-Mar-2022	110-2x2-Au-4O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-574.58648792; eV
	1-Mar-2022	110-2x2-Ag-2O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-575.37991435; eV
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/1H/S_site_C S_site_C	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/1H/O_site_A O_site_A	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	26-Aug-2024	geom7_nox2_w11_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1488.3706062; Eh
	26-Aug-2024	geom21_ee	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6614.7044741; Eh

Results 59841-59850 of 104128 (Search time: 0.045 seconds).