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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/amidines/gas 4aZe	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.76368235; eV
	19-Mar-2026	/PTaW P01Ta03W06O31-1H-iso-242496	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.64379085; Eh
	19-Mar-2026	/AsW As01W12O40-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.91663343; Eh
	19-Mar-2026	/AsW As01W05O19-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.93309894; Eh
	26-Dec-2022	/mechanism_and_profile/I8 I8-1-lowest	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1730.59229963; Eh
	26-Dec-2022	/mechanism_and_profile/I8 I8-1-lowest_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1731.1829563; Eh
	26-Dec-2022	/mechanism_and_profile/I8 I8-2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1730.59232654; Eh
	26-Dec-2022	/mechanism_and_profile/I8 I8-2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1731.1829719; Eh
	26-Dec-2022	/mechanism_and_profile/I2 I2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2290.29917573; Eh
	26-Dec-2022	/mechanism_and_profile/I2 I2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2291.0943997; Eh

Results 28631-28640 of 103542 (Search time: 0.018 seconds).