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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2023	L2_ligand	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-164.798720; eV
	20-Jan-2023	/Vibrational_frequencies/CoHAP H2_fully_dissociated	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-666.43693680; eV
	28-Oct-2022	/N_din4_x2_c1_a rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.77634916; eV
	28-Oct-2022	/N_din4_x2_c0 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-614.29659111; eV
	20-Jan-2023	/Vibrational_frequencies/CoHAP H2_molecular	Nikačević, Pavle	vasp; 6.1.0; 28Jan20 (build Feb 27 2020 09:57:40) complex	Frequencies	DFT	-	-667.01167623; eV
	20-Jan-2023	/Geometries_and_energies/CoO bulk	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-45.17759643; eV
	3-Feb-2023	/Strained_Cu sCu111_+2_5_CO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-315.85953053; eV
	14-Jun-2024	/Au144_clusters/Au144 Au143Cus_00-00_COOH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	30-Oct-2023	/Opt II_c21	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41942092; Eh
	30-Oct-2023	/Opt II_c25	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41849881; Eh

Results 42141-42150 of 103542 (Search time: 0.024 seconds).