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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom1_w7_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-535.042363116; Eh
	25-Jun-2024	/Intermediates/Pd/110 C3H7NO_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-424.77115903; eV
	25-Jun-2024	/Intermediates/Pt/110 C2H2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-437.96932518; eV
	25-Jun-2024	/Intermediates/Cu/111 C2H4O	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Ni/111 2315-2214	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	20-Mar-2024	I_N_W_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-850.023861; Eh
	20-Mar-2024	TS1	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-559.5712216; Eh
	25-Jun-2024	/Intermediates/Ir/110 C3H6O3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-668.82315163; eV
	25-Jun-2024	/Intermediates/Au/110 C9H8_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-331.50807765; eV
	7-Mar-2024	SP_TSA7ipr	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD LANL2DZ GENECP	-1502.2378189; Eh

Results 44311-44320 of 103542 (Search time: 0.025 seconds).