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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2016	/Pd_Pt_test h_pd	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-333.03294966; eV
	1-Dec-2016	/intermediateds 22_r	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-667.68652308; eV
	1-Dec-2016	/intermediateds 17_c	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Single point	-	-	-661.72453087; eV
	18-Apr-2017	/B3LYP-D3 TS2_without_OPh_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1548.97918365; Eh
	18-Apr-2017	/B3LYP-D3 1Int-trans_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1423.35378512; Eh
	18-Apr-2017	/B3LYP TS2_adduct_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2018.25410956; Eh
	18-Apr-2017	/B3LYP-D3 TS-iso1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.31432891; Eh
	18-Apr-2017	/B3LYP Int2_1_mono	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1155.60878437; Eh
	18-Apr-2017	/B3LYP-D3 TS1_bis	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1423.26717345; Eh
	18-Apr-2017	/B3LYP TS_form_adduct	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	-	-1056.14597092; Eh

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