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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/1ts_h2_wa 1ts_h2_wa	Petrus, Enric	ADF; 2016	Single point	PBE	TZP	-
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m3-t-ZnZrOx-vac-ss-6	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.57622847; eV
	30-Sep-2021	/Water/TS_water ch3i-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-511.703765086; Eh
	23-Aug-2018	/ni111/ts_calculation ts_2_3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-220.76279761; eV
	23-Aug-2018	/ni111/ts_calculation ts_5_6	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-227.54239183; eV
	2-Aug-2018	MDsnap_trimer1_380	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.17062073; eV
	2-Aug-2018	MDsnap_trimer1_260	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.15139607; eV
	23-Aug-2018	/ni3p1_ni2p/c2h2 2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.04917825; eV
	30-Jan-2018	CH₂O+H₂	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1118.75999625; eV
	23-Aug-2018	/ni111/h fcc	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-192.06537273; eV

Results 12971-12980 of 104079 (Search time: 0.009 seconds).