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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Apr-2024	/Ag/111/Li_3_H2O/slab bader	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.06345817; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/slab hcp	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-236.06363139; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S H-FFH-FF-Ag-3S(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-353.59889417; eV
	25-Jun-2024	/Intermediates/Au/100 C4H10S_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-225.43437827; eV
	25-Jun-2024	/Intermediates/Ni/100 C7H8_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-340.89833867; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/CO2 sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-258.77188881; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/CO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-251.06372708; eV
	26-Aug-2024	geom2_w6_HLT_B3LYP_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-458.8184098; Eh
	26-Aug-2024	geom17_nox3_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-1429.11180672; Eh
	26-Aug-2024	geom61_nox2_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1258.4675871; Eh

Results 72921-72930 of 104128 (Search time: 0.041 seconds).