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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Co/10m10 S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	7-Mar-2024	m4Ca	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-462.934172674; Eh
	23-Jul-2025	/TiO2(110)/Amines/Propan-2-amine/hollow_M5c-Oip config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1152.11949201; eV
	14-Jun-2024	/NEBs Cu100_0_00ML-CO_L-CO_B-1-is	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	26-Aug-2024	geom6_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6528687; Eh
	26-Aug-2024	geom34_w9_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-687.9058016; Eh
	25-Jun-2024	/Intermediates/Pd/100 C4H9NO_9	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-321.24735686; eV
	25-Jun-2024	/Intermediates/Cu/100 CH3_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2221-2212+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	25-Jun-2024	/Intermediates/Au/111 CH3O_2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 54371-54380 of 104126 (Search time: 0.032 seconds).