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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Sep-2023	Complex-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-3038.4371745; Eh
	19-Mar-2026	/VW V01W11O39-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.00984340; Eh
	30-May-2021	/reaction_profiles/FcPPh2 NidppfFcPPh2BrR	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-10104.8960823; Eh
	30-May-2021	/reaction_profiles/PPh3 NidppfPPh32	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-6838.2918755; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1109.39483718; Eh
	9-Aug-2020	DFT-UFF-polymer+surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B97D; UFF	6-31+G DUMMY MIXED*	-3316.32683022; Eh
	9-Aug-2020	DFT-Small-system-catalyst	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-1708.16459222; Eh
	9-Aug-2020	DFT-Small-system-surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-615.308266495; Eh
	9-Aug-2020	DFT-UFF-surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B97D; UFF	6-31+G DUMMY MIXED*	-1608.68970079; Eh
	6-Aug-2020	/opt/intermediates/Co/CCl hcp	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-257.45043015; eV

Results 20001-20010 of 103542 (Search time: 0.013 seconds).