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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC MC1diss+DMC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1371.31530540; 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
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC MC1diss+DMC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1735.81020823; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC BC_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1650.61098904; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC BC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1371.80279464; 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
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Dprime_syn_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1579712; Eh
	27-Jun-2023	tsE-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1818.99663376; Eh

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