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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	4-Mar-2020	/singlet_triplet_mechanism/3ts_u2o4_4py_wa 3ts_u2o4_4py_wa	Petrus, Enric	ADF; 2016	Transition state	PBE	TZP	-
	30-Jan-2018	Mg_BCN	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	-	-	-1907.83846914; eV
	4-Jan-2022	/Starting_Materials/opt/Single_Points Panti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GEN	-809.4022821; Eh
	7-Feb-2018	/BP_Opt/LaPr/Inv Inv	González Fabra, Joan	ADF; 2017	Geometry optimization	DFT	TZP	-
	30-Sep-2021	/Water/TS_water ch3i-nh2-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-107.353389178; Eh
	2-Aug-2018	MDsnap_dimer1_2140	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.74071291; eV
	2-Aug-2018	MDsnap_dimer1_1880	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.57400680; eV
	30-Apr-2019	HF	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-100.4864764; Eh
	30-Jan-2018	bulk_n_PTI	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	-	-	-848.19503405; eV
	30-Jan-2018	bulk_r_PTI	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	-	-	-848.82045666; eV

Results 13051-13060 of 103689 (Search time: 0.011 seconds).