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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-377.72324296; eV
	11-Apr-2021	/Diels_Alder add-h9-ma-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311++G(D,P)	-919.102088005; Eh
	18-Sep-2019	ads_din3-PtCl-ac	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2024.35892172; eV
	11-Feb-2016	Pt4c	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1705.636112; eV
	11-Feb-2016	Pt8c	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-2771.361800; eV
	11-Feb-2016	Ru2	García, Rodrigo	vasp; 5.2.12; 11Nov11 complex	Ab-Initio Molecular Dynamics	-	-	-1731.773787; eV
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat OH_Insertion_Gly_coCat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2295.19047776; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/OH_Insertion_Gly_coCat/Scan_CC2 Scan_CC2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.38737981; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/Scan_Coord Scan_Coord	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3864.41422454; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Bimetallic/TS_FC_2Al/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.87422977; Eh

Results 10041-10050 of 103542 (Search time: 0.008 seconds).