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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/111/Li_3_H2O/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-239.32523013; eV
	26-Aug-2024	geom110_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.024591; Eh
	26-Aug-2024	geom17_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.08406; Eh
	6-Sep-2024	/PBE/PMo P00Mo02O07-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.92781491; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H10S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.36257696; eV
	25-Jun-2024	/Intermediates/Ni/100 C4H4O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-303.80405853; eV
	25-Apr-2024	/Ag/111/no_cation/H_ sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-97.25507031; eV
	26-Aug-2024	geom2_w12_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-917.6428135; Eh
	25-Jun-2024	/Intermediates/Au/100 C2H6S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-192.12357073; eV
	18-Jun-2024	/Transition_states/Ru/0001 2323-2224	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 71801-71810 of 104445 (Search time: 0.046 seconds).