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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ru/0001 2111-2101+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/111/Li_3_H2O/CO2 potcar	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-258.78685091; eV
	23-Jul-2025	/TiO2(110)/CxHyO2-3/Formic-acid/hollow_M5c-Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1112.26323213; eV
	26-Aug-2024	geom110_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.332757; Eh
	26-Aug-2024	geom17_nox3_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1352.6335812; Eh
	26-Aug-2024	geom61_nox2_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1487.7787057; Eh
	26-Aug-2024	geom2_w12_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-917.255408710; Eh
	6-Sep-2024	/PBE/PMo P00Mo03O09-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.58338521; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H8S_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-217.63341296; eV
	25-Jun-2024	/Intermediates/Ni/100 C5H5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-319.07017900; eV

Results 75811-75820 of 104126 (Search time: 0.048 seconds).