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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 C70_AASA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C70_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C70_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C60_SBSB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
22-Feb-2020	TSXIV_XV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
30-Jul-2020	rol3_BrCH2-Pt-HBr-H	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-662.32363925; eV
27-Jun-2023	SP_tsZ-A4b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2132241; Eh
22-Feb-2020	TSVII_IX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.29680744; Eh
22-Feb-2020	XXII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2906.46978195; Eh
22-Feb-2020	TSVII_IX_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1961144; Eh

Results 1221-1230 of 104079 (Search time: 0.004 seconds).