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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Sep-2023	bulk	Mates Torres, Eric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 11 2019 12:07:05) complex	Geometry optimization	DFT	-	-196.67143442; eV
	8-Apr-2024	/figureS2 12TS2EnoHTMP	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1530.68352648; Eh
	8-Apr-2024	/figureS3 12TS2ZnoHTMP	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1530.68714237; Eh
	8-Apr-2024	/figureS3 12I2Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1515.75048948; Eh
	8-Apr-2024	/figureS3 12I3Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1515.75048948; Eh
	8-Apr-2024	/figureS3 12I1Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1515.75632711; Eh
	8-Apr-2024	/figureS3 12I4Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1515.75179744; Eh
	8-Apr-2024	/figureS3 12TS2Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1515.73051591; Eh
	8-Apr-2024	/figureS3 12TS1Z	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1515.73672211; Eh
	6-Nov-2023	Zr6cluster_oh_h	Penas, Francesc	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2397.65321047; Eh

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