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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2018	large_basis_NiCODIMes_B-1x_NiCODIMes_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(d,p)	-1406.00801396; Eh
	30-Aug-2018	large_basis_B-6-Cl_NiClIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2478.70682012; Eh
	30-Aug-2018	large_basis_B-6-Br_NiBrIMes2_bb	Maseras, Feliu	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2031.65228445; Eh
	30-Sep-2021	/Water/TS_water ch3seh-nh2-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2498.09321038; Eh
	30-Sep-2021	/Water/TS_water ch3seh-Ts-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-3337.14552809; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2593.17251904; Eh
	30-Sep-2021	/Water/TS_water ch3c6h5-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2673.80573091; Eh
	30-Aug-2018	IX1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-1098.50417907; Eh
	30-Aug-2018	IX2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31g(d); sdd	-1174.94568574; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2706.55558158; Eh

Results 3061-3070 of 12842 (Search time: 0.005 seconds).