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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Adducts N_W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-290.385672764; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-38Z2-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.17543947; eV
	24-Feb-2020	/PaperStructures/Adducts N_W_W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-366.866983514; Eh
	24-Feb-2020	/PaperStructures/Adducts W_W_W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-229.424938835; Eh
	24-Feb-2020	/PaperStructures/Adducts N_N_W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-504.298154258; Eh
	24-Feb-2020	/PaperStructures/Adducts A_W_W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-498.672725819; Eh
	24-Feb-2020	/PaperStructures/Adducts A_N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-559.632335083; Eh
	12-Feb-2019	ol-IrAg-2315	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-370.37636867; eV
	8-May-2017	Ru-5-42	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-342.41737308; eV
	24-Feb-2020	/PaperStructures/TS TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-559.563968031; Eh

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