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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2019	/wB97X-D Int3_Ni_B_CCs2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1446.32805423; Eh
	30-Jun-2020	i33110b	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-168.31580807; eV
	30-Jun-2020	i331109	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-169.56266416; eV
	30-Sep-2021	/Water/TS_water ch3OTf-sch2ch3_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1479.12765535; Eh
	2-May-2019	cat5_TS4synsiA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2715.9030306; Eh
	2-May-2019	cat5_TS4synsiA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2715.71556638; Eh
	2-May-2019	TS4synsiA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point TS	RB97D	-	-2678.81640798; Eh
	6-Aug-2020	/freq/intermediates/Cu/CI top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-142.38029766; eV
	28-May-2019	/M4O14_3H_7iso M4O14_3H_7iso	Petrus, Enric	ADF; 2016	Single point	DFT	TZP	-
	3-Oct-2019	dmf_dosmet240b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G(D,P) SDD GEN	-3661.5065429; Eh

Results 33621-33630 of 104079 (Search time: 0.024 seconds).