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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Apr-2024	TFA	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-526.8299465; Eh
	30-Apr-2024	CO2	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	DEF2TZVP	-188.5862405; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Au_Fe_N_din6_s_c4_0134 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.28256122; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0134/Au_Fe_N_din6_s_c4_0134 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.28528733; eV
	26-Aug-2024	geom107_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0833578; Eh
	26-Aug-2024	geom16_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6432735; Eh
	6-Sep-2024	/PBE/Nb Nb02O07-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.26661780; Eh
	18-Jun-2024	/Transition_states/Rh/111 1211-1201+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Rh_Fe_N_din6_s_c4_0124 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.98597269; eV
	16-Jul-2024	/M_Fe_N_din6_s_c4_0124/Rh_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	-	-615.07020237; eV

Results 73091-73100 of 104128 (Search time: 0.045 seconds).