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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-May-2024	/Ag/111/Li_3_H2O/NEB/CO2+H2O_e_COOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-258.83556800; eV
	26-Aug-2024	geom28_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0235709; Eh
	26-Aug-2024	geom168_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9624861; Eh
	26-Aug-2024	geom57_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6464212; Eh
	6-Sep-2024	/PBE/V V04O13-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.82366906; Eh
	18-Jun-2024	/Transition_states/Pt/111 2321-1211+1111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/110/K_3_H2O/NEB/CO2+H2O_e_COOH neb	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-253.84675050; eV
	23-Jul-2025	/TiO2(110)/Oximes/Formaldoxime/bridge_Obr config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1115.03974375; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_188 disp_188	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61227887; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_157 disp_157	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60412414; eV

Results 71421-71430 of 104445 (Search time: 0.047 seconds).