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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Feb-2024	/MASnX3/MASnCl3/Cubic PBEsol	Echeverria, Carlos	vasp; 6.3.0; 20Jan22 (build Feb 22 2023 09:44:57) complex	N/A	DFT	-	-56.06646401; eV
	19-Mar-2026	/AsMo As01Mo00O04-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.54564774; Eh
	19-Mar-2026	/Ta Ta06O19-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.10238155; Eh
	19-Mar-2026	/Ta Ta02O7-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.28872224; Eh
	25-Jun-2024	/Intermediates/Pt/100 C4H10N2_16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-366.96823501; eV
	6-Nov-2020	/Defective-Fe-MOF-74/Additional-Defective-Fe-MOF-74 C-A-OOH-t	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2385.61175070; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-O-H₂O-AFM-freq	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-1229.33208315; eV
	6-Nov-2020	/Defective-Fe-MOF-74 C-B-OOH-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 08 2017 09:05:29) complex	Geometry optimization	DFT	-	-2385.49486349; eV
	6-Nov-2020	/Pristine-Fe-MOF-74 B-OOH-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1224.68273200; eV
	6-Nov-2020	/Pristine-Co-MOF-74 A-OH-AFM	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1192.66458220; eV

Results 59031-59040 of 104126 (Search time: 0.037 seconds).