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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-May-2016	/empty_capsules_single_point C78_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C84_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C78_SBSB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
6-May-2019	CP-1Pd-i39	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1104.28082536; eV
6-May-2019	CP-1Pd-i32	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.91108587; eV
11-Apr-2021	/N_sulfonylguanidine n3-i1add-dcm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1338.54125041; Eh
30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1179.96661661; Eh
30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Epoxyhexane Epoxyhexane	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-311.136170372; Eh
22-Feb-2020	TSXII_XIV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1789993; Eh
22-Feb-2020	2a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-388.6199957; Eh

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