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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	SP_tsc120cn_4c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-4664.7647686; Eh
	28-Aug-2024	SP_tsc120cn_3c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-4664.772311; Eh
	26-Aug-2024	geom48_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4606573; Eh
	28-Aug-2024	SP_tsc120cn_4c_dissoc_an	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	23-Jul-2025	/TiO2(110)/CxHyS/Methanethiol/top_M5c config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1110.27908088; eV
	19-Mar-2026	/AsMoW As01Mo07W05O40-1H-iso-201197046	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-16.42085720; Eh
	19-Mar-2026	/AsMoW As01Mo02W07O31-3H-iso-3601	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-12.72670715; Eh
	19-Mar-2026	/AsMoW As01Mo02W01O13-3H-iso-2	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-5.19261526; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_226 disp_226	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61572876; eV
	26-Aug-2024	geom22_nox2_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1411.7938747; Eh

Results 78171-78180 of 104126 (Search time: 0.048 seconds).