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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	geom107_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8375807; Eh
	26-Aug-2024	geom16_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7351873; Eh
	26-Aug-2024	geom29_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4053303; Eh
	6-Sep-2024	/PBE/Nb Nb02O07-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.32148541; Eh
	6-Sep-2024	/PBE/Nb Nb03O10-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-4.66671941; Eh
	26-Aug-2024	geom29_ee	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6614.702843; Eh
	18-Jun-2024	/Transition_states/Rh/111 1312-1201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/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	-	-1143.00067835; eV
	26-Aug-2024	geom16_nox2_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1334.9004849; Eh
	26-Aug-2024	geom296_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.957305; Eh

Results 71381-71390 of 104445 (Search time: 0.051 seconds).