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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Dec-2017	vac-Ot_2xMo(V)_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-714.88948272; eV
	22-Dec-2017	vac-Ot_Mo(IV)_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-714.70217391; eV
	4-Mar-2020	/TD_DFT/monomer_2pyr monomer_2pyr	Petrus, Enric	ADF; 2019	Single point	SAOP	TZP	-
	13-Jul-2018	/M06_calculations bh_Cl	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G**	-460.365146642; Eh
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Ni-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-361.05417543; eV
	11-Apr-2021	/Diels_Alder ts-dma9-bq-mixb	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-999.896263499; Eh
	4-Jan-2022	/Starting_Materials/opt collidine	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-366.260256805; Eh
	22-Dec-2017	vac-O3c_2xMo5_2x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-713.10642456; eV
	22-Dec-2017	vac-O3c_2xMo(V)_3x2	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-713.15948222; eV
	22-Dec-2017	vac-Ot_2xMo(V)_3x3	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-1076.11357370; eV

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