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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Au/100 C4H8O_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-219.70042932; eV
	18-Jun-2024	/Transition_states/Ru/0001 1211-1201+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	DFT	-	-
	25-Apr-2024	/Ag/cluster_calcs/Cs/7_H2O 7_5200	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-102.15455892; eV
	25-Apr-2024	/Ag/cluster_calcs/Cs/6_H2O 6_6300	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-87.76117529; eV
	25-Apr-2024	/Ag/cluster_calcs/Cs/7_H2O 7_7700	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-102.07023379; eV
	26-Aug-2024	geom2_nox_w4_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-629.226033361; Eh
	6-Sep-2024	/PBE/Ta Ta06O19-3H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.12272397; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H6O_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-203.39153966; eV
	25-Jun-2024	/Intermediates/Au/100 C4H8O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-219.93411239; eV
	25-Jun-2024	/Intermediates/Au/100 C4H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-212.83400039; eV

Results 75281-75290 of 104126 (Search time: 0.044 seconds).