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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	geom28_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-764.3486847; Eh
	26-Aug-2024	geom16_LLT_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-382.1481338; Eh
	26-Aug-2024	geom28_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7868469; Eh
	6-Sep-2024	/PBE/V V09O27-0H	Buils, Jordi	ADF; 2019	Single point	PBE	TZP	-
	18-Jun-2024	/Transition_states/Rh/111 2213-2201+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-May-2024	/Ag/111/N_CH3_4_H2O_3/H_ opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.07540433; eV
	23-Jul-2025	/TiO2(110)/Imines/Propan-2-imine/top_M5c config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1144.12936783; eV
	26-Aug-2024	geom105_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0805386; Eh
	26-Aug-2024	geom28_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.649839; Eh
	26-Aug-2024	geom169_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0214603; Eh

Results 76591-76600 of 104126 (Search time: 0.045 seconds).