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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_TDA_to_MC1 TDAdiss+DMC_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.03710696; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 TDAdiss+DMC_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1696.29020443; eV
	17-Apr-2019	/Methoxycarbonylation_of_TDA_to_MC1 MC1_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1695.90918061; eV
	28-Nov-2017	ss-NiRh-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-275.01149186; eV
	12-Feb-2019	sa-PtAu-2323	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-322.29865471; eV
	12-Feb-2019	sa-PdOs-2202	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-272.21307308; eV
	12-Feb-2019	sa-OsPt-1212	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-537.21721378; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-372.85624108; eV
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ TS2	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-555.92606936; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/dlpno_ccpVQZ Imine	Pérez-Soto, Raúl	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	cc-pVQZ; AutoAux	-479.93268303; Eh

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