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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amides/pd/111 pd-13X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-277.04557202; eV
	16-Jan-2026	/BM_dataset/plastics/gas PS	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-211.59859686; eV
	16-Jan-2026	/BM_dataset/plastics/pt PE	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1338.81419737; eV
	19-Mar-2026	/VMo V02Mo05O23-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.78715896; Eh
	19-Mar-2026	/PW P01W09O31-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.05863572; Eh
	26-Mar-2024	E1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1213.64512789; Eh
	26-Mar-2024	E2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1213.68431302; Eh
	26-Mar-2024	h2o	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-76.4132518521; Eh
	7-Mar-2024	SP_pm4Aa2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-463.5375963; Eh
	7-Mar-2024	SP_pm2a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P)	-231.9650663; Eh

Results 53511-53520 of 104126 (Search time: 0.034 seconds).