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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jul-2023	/M_S_SACs/M_sq_C4S1_C5S0/Ag_sq_C4S1_C5S0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.39095327; eV
	31-Jul-2023	/M_S_SACs/M_sq_C4S1_C5S0/Au_sq_C4S1_C5S0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.07217642; eV
	31-Jul-2023	/M_S_SACs/M_sq_C4S0_C5S1/Zn_sq_C4S0_C5S1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.00678095; eV
	26-Aug-2024	geom49_nox2_w8_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1258.8527052; Eh
	26-Aug-2024	geom49_nox2_w8_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1258.49376837; Eh
	26-Aug-2024	geom145_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0139333; Eh
	26-Aug-2024	geom49_nox3_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1429.0751678; Eh
	26-Aug-2024	geom22_w4_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-3678.8018705; Eh
	6-Sep-2024	/M06L/W W11O40-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	26-Aug-2024	geom144_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0209676; Eh

Results 78141-78150 of 104126 (Search time: 0.053 seconds).