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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jun-2022	PtCl2_2xN5+2xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1300.57857373; eV
	15-Feb-2022	/model_system TS-GHoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2638.4855018; Eh
	2-Aug-2022	macrolactone_I_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1750.8267216; Eh
	15-Feb-2022	/model_system Hoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2325.0753811; Eh
	15-Feb-2022	/model_system Goct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2638.4951479; Eh
	2-Aug-2022	substrate_I_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1829.4599686; Eh
	2-Aug-2022	cyclooctene_I_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-994.1130551; Eh
	2-Aug-2022	lactone6_I_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-756.6860152; Eh
	2-Aug-2022	ethylene_toluene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-78.6251228; Eh
	6-Sep-2022	/L-cys_adsorption/High_coverage (52-1)-L-cys	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-329.42749191; eV

Results 21961-21970 of 101953 (Search time: 0.015 seconds).