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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/211/K_3_H2O/COOH opt	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-226.64603792; eV
	19-Nov-2024	/Ag/211/K_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	-	-223.06882955; eV
	19-Nov-2024	/Ag/211/K_3_H2O/HCOO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-227.55186863; eV
	19-Nov-2024	/Ag/211/K_3_H2O/CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-215.32088241; eV
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/top_Obr config_3	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1134.54970973; eV
	26-Aug-2024	pyrrole_phenyl_HLT_b3lyp_gd3bj_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2075.3633486; Eh
	26-Aug-2024	pyrrole_phenyl_HLT_b3lyp_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-2075.0778328; Eh
	26-Aug-2024	pyrrole_phenyl_HLT_6311Gdp_m062x	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	6-311G(D,P)	-2074.2846623; Eh
	26-Aug-2024	pyrrole_phenyl_HLT_m062x_ccpvtz	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	CC-PVTZ	-2074.4891777; Eh
	29-Aug-2024	/DT-BM DT-BM-PA	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-1672.35262982; Eh

Results 78421-78430 of 104126 (Search time: 0.057 seconds).