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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	azido2_w5_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1435.4268504; Eh
	26-Aug-2024	azido_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-526.5122267; Eh
	26-Aug-2024	geom23_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1451003; Eh
	26-Aug-2024	geom4_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1413102; Eh
	26-Aug-2024	geom147_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5195049; Eh
	26-Aug-2024	geom147_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6344984; Eh
	26-Aug-2024	geom4_aa_A_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	CC-PVTZ	-6872.1270027; Eh
	16-Feb-2023	/M_S_din4_x2_c2_g/Pt_S_din4_x2_c2_g rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-593.81731831; eV
	19-Mar-2026	/AsW As01W00O04-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.50251308; Eh
	16-Feb-2023	/M_S_din4_x2_c2_e_v2/Cu_S_din4_x2_c2_e_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-602.78536890; eV

Results 39661-39670 of 104592 (Search time: 0.026 seconds).