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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Mar-2021	/Tungsten/W3O11_1H W3O11_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.90060731; Eh
	27-Jun-2023	tsDrot	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1364.54214817; Eh
	1-Oct-2021	hfibCOO_Cs_am	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP DEF2SVP GEN	-962.523348290; Eh
	1-Oct-2021	hfibCOO_Cs_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP DEF2SVP GEN	-962.517368061; Eh
	1-Oct-2021	pCF3styr_9BBN_am	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-985.866789268; Eh
	1-Oct-2021	hfib	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-752.982490658; Eh
	7-Jun-2024	/Reactivity sphere75-0-OCHCHCOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	29-Jul-2021	i211101+i131102-i342110+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.11298928; eV
	29-Jul-2021	i211101+i111102-i322109+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-170.61984950; eV
	2-Mar-2021	/Molybdenum/Mo5O17_2H Mo5O17_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-

Results 59791-59800 of 104128 (Search time: 0.038 seconds).