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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din4_x2_c2_b/Ni_S_din4_x2_c2_b rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-604.93167870; eV
	26-Aug-2024	geom12_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1407182; Eh
	26-Aug-2024	geom200_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0120718; Eh
	26-Aug-2024	geom74_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7862645; Eh
	26-Aug-2024	geom147_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8398046; Eh
	26-Aug-2024	geom49_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0269423; Eh
	26-Aug-2024	geom23_ee	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6614.6986067; Eh
	25-Jun-2024	/Intermediates/Ir/110 C3H4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-640.48317544; eV
	16-Feb-2023	/M_S_din4_x2_c2_a_v2/Cd_S_din4_x2_c2_a_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-601.00878001; eV
	16-Feb-2023	/M_S_din4_x2_c2_a_v2/Ir_S_din4_x2_c2_a_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.09441977; eV

Results 36041-36050 of 103542 (Search time: 0.023 seconds).