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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	gas_sp2_add_pdph32_c_cis_B3LYPb	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-31+G(D,P) SDD GEN	-3617.34987439; Eh
	30-Sep-2021	/Water/TS_water ch3f-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1101.56247151; Eh
	9-Nov-2018	/vacuum/ligands imidazolb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-226.225341274; Eh
	9-Nov-2018	/vacuum/ligands bpinb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-253.952159707; Eh
	9-Nov-2018	/vacuum/metal_frag alcl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1623.22955670; Eh
	9-Nov-2018	/vacuum/ligands sih3-b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-291.282732471; Eh
	9-Nov-2018	/vacuum/ligands omeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-115.110614294; Eh
	9-Nov-2018	/vacuum/ligands cob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-113.315226395; Eh
	9-Nov-2018	/vacuum/metal_frag kb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	sdd	-28.1499548899; Eh
	9-Nov-2018	/vacuum/ligands nhcb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-226.182487948; Eh

Results 7501-7510 of 13266 (Search time: 0.006 seconds).