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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 2411-2311	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/group3S/pt/111 pt-4aS4-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-361.83659896; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/CO2 sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-259.20439803; eV
	25-Apr-2024	/Ag/111/Li_3_H2O/CO sol_vs37_on	Seemakurthi, Ranga Rohit	vasp; 5.3.5; 31Mar14 (build Jun 18 2014 16:11:06) complex	Geometry optimization	DFT	-	-251.64804211; eV
	26-Aug-2024	geom61_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0148136; Eh
	26-Aug-2024	geom2_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-229.2668184; Eh
	6-Sep-2024	/PBE/PMo P00Mo02O08-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50313465; Eh
	25-Jun-2024	/Intermediates/Ni/100 C4H4S_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-302.52102609; eV
	25-Jun-2024	/Intermediates/Au/100 C4H8S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-217.39531687; eV
	18-Jun-2024	/Transition_states/Ru/0001 2212-1111+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-

Results 71211-71220 of 104445 (Search time: 0.042 seconds).