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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Dec-2021	ch3cooch3-hcooo-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-532.944261936; Eh
	9-Dec-2021	ch3nh3-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-109.664401509; Eh
	9-Dec-2021	ch3nh3-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-434.166359586; Eh
	9-Dec-2021	ch3cooh-ph2-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-571.790451581; Eh
	9-Dec-2021	ch3cooch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-268.472855538; Eh
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_St_St_same_BB1 Mo2O2Se6_0e_2H_St_St_same_BB1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	1-Mar-2022	111-3x3-Rh-2O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-654.88728772; eV
	1-Mar-2022	111-3x3-Rh-3O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-655.22123475; eV
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/0H 0H	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	25-Jun-2024	/Intermediates/Rh/100 CH3NO2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.78499695; eV

Results 60521-60530 of 104157 (Search time: 0.036 seconds).