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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Nov-2017	ss-OsFe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-490.86237058; eV
	28-Nov-2017	ss-OsFe-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-487.77108764; eV
	12-Feb-2019	sa-RuFe-2601	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-462.76657269; eV
	1-Dec-2017	/Racemization/TS_Rac TS_Rac	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-456.389672738; Eh
	30-Sep-2021	/Water/TS_water ch3cf3-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-776.541242007; Eh
	22-Mar-2025	/Gas_phase_molecules H2O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-14.20833379; eV
	2-Aug-2018	MDsnap_trimer2_4500	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.82959438; eV
	23-Aug-2018	/solvation//solvation solv c2h6	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex	Geometry optimization	DFT	-	-40.57885096; eV
	22-Jul-2018	/G09/G09_P1/NO3 NO3	Petrus, Enric	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-280.462693957; Eh
	17-Oct-2017	/reactions/ni ts_b35	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-592.03361189; eV

Results 2341-2350 of 104079 (Search time: 0.004 seconds).