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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2023	Int1a_	Cataffo, Andrea	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1692.31039760; Eh
	30-May-2023	int3d	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.58589841; Eh
	30-May-2023	int3a	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.60372305; Eh
	8-Nov-2018	/water/complexes aq-xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1520.2067579; Eh
	8-Nov-2018	/water/complexes aq-xegacl3_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1398.3564139; Eh
	2-Aug-2018	MDsnap_trimer2_2480	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.69740357; eV
	22-Jul-2018	/ExcitedState/6S_State 6S_State	Petrus, Enric	ADF; 2016	Geometry optimization	DFT	TZP	-
	19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BC1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.03127574; Eh
	30-May-2023	TSint1b-2b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-7549.57543627; Eh
	30-May-2023	int1a	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.59185413; Eh

Results 761-770 of 104079 (Search time: 0.004 seconds).