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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2025	/TiO2(110)/CxHyS/Propane-2-thione/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1135.36308937; eV
	11-Nov-2024	/References H₂O	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 07 2020 09:05:26) complex	Geometry optimization	DFT	-	-14.22588579; eV
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_geom0_w3_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-3603.2877946; Eh
	26-Aug-2024	pyrrole_phenyl_imine_phenyl_ethynyl_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-3772.70115865; Eh
	6-Sep-2024	/B3LYP/PMo P01Mo09O31-2H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	16-Jan-2026	/FG_dataset/amides/pd/111 pd-49X8-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-326.90376122; eV
	16-Jan-2026	/FG_dataset/aromatics/pt/111 pt-6601-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-359.38454079; eV
	19-Nov-2024	/Ag/211/K_3_H2O/slab sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-200.12156341; eV
	19-Nov-2024	/Ag/211/K_3_H2O/OCO sol_vs37_of	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Single point	DFT	-	-222.60699260; eV
	19-Nov-2024	/Ag/211/K_3_H2O/slab 4	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-200.08381659; eV

Results 77841-77850 of 104126 (Search time: 0.054 seconds).