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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Ni-3xN6-pristine-3xN6-4.26_05	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1974.77751257; eV
	30-Jun-2023	Ni-3xN6-pristine-3xN6-4.26_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1974.76879624; eV
	29-Jan-2024	Mo_TS1	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
	29-Jan-2024	Mo_Int1	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	28-Oct-2022	/N_din6_as_c2_16 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.08890107; eV
	28-Oct-2022	/N_din6_as_c2_13 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-617.06291688; eV
	28-Oct-2022	/N_din6_as_c1_2 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.51387595; eV
	28-Oct-2022	/N_din6_as_c1_3 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.82681084; eV
	28-Oct-2022	/N_din4_x2_c4_f sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.07595027; eV
	28-Oct-2022	/N_din4_x2_c5_b sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.56921070; eV

Results 30741-30750 of 103542 (Search time: 0.019 seconds).