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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	ch3nh3-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2498.61396613; Eh
	9-Dec-2021	ch3nh3-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-495.274639833; Eh
	9-Dec-2021	hcoo_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-189.358525446; Eh
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_1e/2H/Mo2O2Se6_1e_2H_SHOH_same_BA1 Mo2O2Se6_1e_2H_SHOH_same_BA1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	1-Mar-2022	110-2x2-Co-4O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-578.80488780; eV
	1-Mar-2022	110-2x2-Cu-4O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-575.55120843; eV
	1-Mar-2022	110-2x2-Co-2O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-578.82344578; eV
	9-Dec-2021	ch3nh3-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-189.305397747; Eh
	9-Dec-2021	ch3cooh-nhcho-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-398.587450224; Eh
	9-Dec-2021	ch3cooh-oh-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-305.084460924; Eh

Results 60541-60550 of 104157 (Search time: 0.036 seconds).