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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/ligands fenilb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-231.608399085; Eh
	9-Nov-2018	/vacuum/ligands nchb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-93.4263281868; Eh
	9-Nov-2018	/vacuum/ligands shb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-398.824472150; Eh
	30-Sep-2021	/Water/TS_water ch3nch33-OTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1176.06417486; Eh
	3-Oct-2019	DMF_sp2_ts_pdpph3_s_cis2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.31862764; Eh
	30-Apr-2019	Ms_c2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2267.099623; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532805; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf32_s_cis2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532791; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf32_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532789; Eh
	3-Oct-2019	DMF_sp2_ts_pdph32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3617.33189772; Eh

Results 7001-7010 of 12842 (Search time: 0.007 seconds).