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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	ss-CdAg-2422	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-105.73226238; eV
	12-Feb-2019	ss-CdCo-2522	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-150.23965275; eV
	12-Feb-2019	ss-AuZn-2201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-153.73158064; eV
	12-Feb-2019	ss-AuRh-1101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-203.04132956; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC Dissociated_MC1_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1695.70578743; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC Dissociated_MC1_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1611.59099027; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC TSdiss_MC1_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1610.71330516; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC TSdiss_MC1_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1332.06291565; eV
	28-May-2022	/Ea-CO-CO-coupling-multivalent-cation Cu(100)-p(3x3)-CO-CO-Ba2+	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-396.11471648; eV
	11-Apr-2021	/N_sulfonylguanidine n4-i2-mix	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31+G(D)	-1631.29973025; Eh

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