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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Apr-2020	B_doublet_cationic_(Cu-NO)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-1844.40179659; Eh
	6-Aug-2020	/freq/intermediates/Ir/F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-286.86566104; eV
	6-Aug-2020	/freq/intermediates/Ir/I fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-285.76685908; eV
	23-Feb-2021	Fe2-2CO	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1946.22316592; eV
	28-May-2022	/AuPd-CuPd-NiAl Au3Pd-bulk	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-15.18515321; eV
	30-Sep-2021	/Water/TS_water ch3cl-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-654.740971335; Eh
	30-Sep-2021	/Water/TS_water ch3cn-och2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-287.334421717; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-270.329964516; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-sch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-652.541918683; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-613.226238139; Eh

Results 35201-35210 of 103542 (Search time: 0.024 seconds).