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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2023	L3_ligand	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-176.753009; eV
	24-Jan-2023	L5_Ligand	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-294.583051; eV
	28-Oct-2022	/N_din4_x2_c4_b rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.12760733; eV
	28-Oct-2022	/N_din4_x2_c3_c rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-615.86855908; eV
	28-Oct-2022	/N_din4_x2_c3_d sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-617.22588113; eV
	28-Oct-2022	/N_din4_x2_c2_g dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.11856911; eV
	28-Oct-2022	/N_din4_x2_c1_b sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-614.00674018; eV
	28-Oct-2022	/N_din4_x2_c2_e sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.48040132; eV
	28-Oct-2022	/N_din4_x2_c2_c dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-616.92729769; eV
	26-Feb-2024	ch3nhc-cooch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-478.116891983; Eh

Results 42771-42780 of 103542 (Search time: 0.023 seconds).