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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2022	/L-cys_adsorption/High_coverage (520)-L-cys	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-337.03465212; eV
	6-Sep-2022	/L-cys_adsorption/High_coverage (521)-L-cys	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-329.44425662; eV
	15-Feb-2022	/model_system TS-LFoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3061.8760384; Eh
	15-Feb-2022	/model_system TS-HLoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3061.8661686; Eh
	15-Feb-2022	/model_system TS-IJoct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2828.1035605; Eh
	15-Feb-2022	/model_system Ioct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2828.1114417; Eh
	15-Feb-2022	/model_system Loct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3061.8837491; Eh
	15-Feb-2022	/model_system Joct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2828.1184614; Eh
	15-Feb-2022	/model_system olefin_oct	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-423.3615153; Eh
	15-Feb-2022	/model_system cyclooctene	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-313.395191; Eh

Results 22471-22480 of 101953 (Search time: 0.016 seconds).