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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH2CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-447.68334322; eV
	2-Jul-2025	/Defects_222/Ii1 Ii1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-4219.22200785; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH2COCH2 lsolv_off	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Single point	DFT	-	-464.62009204; eV
	23-Jul-2025	/TiO2(110)/Amidines/Formimidamide/hollow_M5c-Oip config_1	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1123.37329654; eV
	23-Jul-2025	/TiO2(110)/Amines/Ethanamine/hollow_M5c-Oip config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1135.54012476; eV
	19-Mar-2026	/SiW Si01W09O34-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.99482534; Eh
	19-Mar-2026	/SiW Si01W12O40-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-17.20927517; Eh
	19-Mar-2026	/SiW Si01W09O31-3H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.21600146; Eh
	19-Mar-2026	/SiW Si01W03O13-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-5.64597878; Eh
	19-Mar-2026	/SiW Si00W02O08-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.61708860; Eh

Results 90521-90530 of 103529 (Search time: 0.056 seconds).