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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom111_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.40686; Eh
	26-Aug-2024	geom2_w8_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-611.490848734; Eh
	25-Jun-2024	/Intermediates/Ni/100 C8H6O	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-348.72436440; eV
	18-Jun-2024	/Transition_states/Ru/0001 2222-2211+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	26-Aug-2024	geom17_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6492954; Eh
	26-Aug-2024	geom2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-535.0315829; Eh
	25-Jun-2024	/Intermediates/Au/100 C3H6O2_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-210.07847664; eV
	25-Jun-2024	/Intermediates/Ni/100 C8H10	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-357.68300814; eV
	18-Jun-2024	/Transition_states/Ru/0001 2312-1111+1201	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 2316-2201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Improved Dimer Method	DFT	-	-

Results 75801-75810 of 104126 (Search time: 0.044 seconds).