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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Sep-2024	/PBE/PMo P01Mo11O39-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.19389642; Eh
	25-Jun-2024	/Intermediates/Ag/100 C6H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-206.08906029; eV
	18-Jun-2024	/Transition_states/Ru/0001 2422-2321	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2121-2021	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	22-Apr-2024	/MASnCl3/pseudo-cubic/PBEsol Optimization	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex	Geometry optimization	DFT	-	-56.05470811; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_120 disp_120	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61315713; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_151 disp_151	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.59753002; eV
	26-Aug-2024	geom113_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0176959; Eh
	26-Aug-2024	geom30_nox2_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1334.8929177; Eh
	26-Aug-2024	geom181_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0225218; Eh

Results 73431-73440 of 104128 (Search time: 0.048 seconds).