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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom99_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5282329; Eh
	26-Aug-2024	geom99_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9614578; Eh
	26-Aug-2024	geom99_nox_w6_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-782.0816935; Eh
	26-Aug-2024	geom99_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6407708; Eh
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_7600	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.19106855; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_7700	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-73.03068909; eV
	19-Nov-2024	/Ag/cluster_calcs/K_SS_IP/5_H2O 5_8000	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.86767048; eV
	26-Aug-2024	geom99_nox2_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1411.3369868; Eh
	6-Sep-2024	/M06L/PMo P00Mo01O04-0H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	6-Sep-2024	/M06L/Ta Ta24O72-10H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 79641-79650 of 104126 (Search time: 0.049 seconds).