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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ni/111 2302-2201	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	20-Mar-2024	A_N_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-636.1000272; Eh
	20-Mar-2024	Int_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-636.1053801; Eh
	20-Mar-2024	Benzaldehyde	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-345.7153507; Eh
	20-Mar-2024	W_W_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-229.4179772; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Cu_Fe_N_din6_s_c2_02 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.68387617; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Cu_Fe_N_din6_s_c2_02 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.67132457; eV
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Cu_Fe_N_din6_s_c2_02 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-611.68387107; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Rh_P_din6_as_c3_236 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.62051410; eV
	17-Feb-2023	/M_P_din6_as_c3_236/Ru_P_din6_as_c3_236 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.88099002; eV

Results 43621-43630 of 103542 (Search time: 0.027 seconds).