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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Jul-2024	/Ni_110/TS TS_CHOH__CH+OH	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-458.53708277; eV
	9-Sep-2024	/Ni/111/adsorption/CH2 opt	Seemakurthi, Ranga Rohit	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-267.33439530; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Pt_Fe_N_din6_s_c3_013 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.63922150; eV
	10-Jul-2023	h-cl-PtCl-keto2-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1989.38932078; eV
	10-Jul-2023	h-cl-PtCl-epo2-het	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2030.45739031; eV
	26-Aug-2024	ethynyl_HLT_6311Gdp_m062x	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	6-311G(D,P)	-399.5298276; Eh
	26-Aug-2024	geom14_nox3_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1352.6315038; Eh
	26-Aug-2024	geom14_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4640307; Eh
	26-Aug-2024	geom4_nox_w9_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1011.43080579; Eh
	26-Aug-2024	geom249_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9606511; Eh

Results 80931-80940 of 104124 (Search time: 0.048 seconds).