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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom16_nox2_w8_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1258.49174794; Eh
	26-Aug-2024	geom294_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9602204; Eh
	26-Aug-2024	geom295_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9613477; Eh
	26-Aug-2024	geom106_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7864393; Eh
	26-Aug-2024	geom58_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0261451; Eh
	18-Jun-2024	/Transition_states/Rh/111 2321-2313+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/PBE/Nb H5O2	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Cu_Fe_N_din6_s_c4_0124 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.74910149; eV
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/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	-	-1144.14112294; eV
	26-Aug-2024	geom16_nox2_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1564.2241204; Eh

Results 76571-76580 of 104126 (Search time: 0.052 seconds).