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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ru/0001 2513-2415	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Au/100 C	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/PBE/PMo P01Mo00O04-0H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.65634593; Eh
	25-Jun-2024	/Intermediates/Au/100 C4H9NO_8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-230.88757401; eV
	25-Jun-2024	/Intermediates/Ni/100 C10H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-369.18016221; eV
	18-Jun-2024	/Transition_states/Ru/0001 2214-1112+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Ru/0001 2313-2213	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	25-Apr-2024	/Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO TS	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-261.58988052; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/NEB/COOH+H2O_e_CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-261.58947469; eV
	19-Mar-2026	/Energy-profiles/FF-to-HF/FF-to-meso-HF-Ag-3S H-2FF-Ag-3S(111)	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-350.26483740; eV

Results 74621-74630 of 104126 (Search time: 0.045 seconds).