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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-May-2019	CP-2Pd-i10	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1092.16369212; eV
	6-May-2019	CP-2Pd-i15	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1085.18369515; eV
	22-Feb-2020	cis_6	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-657.463720412; Eh
	22-Feb-2020	cis_6_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-657.6206973; Eh
	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
	22-Feb-2020	2a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-388.6199957; 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	TSII_III	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	GENECP	-
	22-Feb-2020	TSXII_XIV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1789993; Eh

Results 17721-17730 of 104512 (Search time: 0.01 seconds).