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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2024	TSA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1113.12555076; Eh
	7-Mar-2024	TSA3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1113.11693862; Eh
	7-Mar-2024	TSA2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1113.14675541; Eh
	25-Jun-2024	/Intermediates/Pt/110 C4H9NO2_6	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-505.63511787; eV
	25-Jun-2024	/Intermediates/Pd/110 C4H6_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-413.57111601; eV
	25-Jun-2024	/Intermediates/Rh/110 C8H7N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-600.73890705; eV
	25-Jun-2024	/Intermediates/Pt/110 C9H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-526.99172177; eV
	18-Jun-2024	/Transition_states/Os/0001 2621-2521	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	16-Feb-2023	/M_S_din4_x2_c2_g_v2/Cd_S_din4_x2_c2_g_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-600.83420316; eV
	16-Feb-2023	/M_S_din4_x2_c2_g/Cu_S_din4_x2_c2_g rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-603.23706735; eV

Results 38761-38770 of 103529 (Search time: 0.02 seconds).