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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Oct-2019	water_sp2_ts_pdpf32_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01571295; Eh
	3-Oct-2019	ircrev_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall13	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.33527847; Eh
	9-Nov-2018	/vacuum/complexes ncsticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1930.23027163; Eh
	9-Nov-2018	/vacuum/complexes ncscro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-803.897818228; Eh
	9-Nov-2018	/vacuum/complexes ncsk	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-519.423276942; Eh
	9-Nov-2018	/vacuum/complexes nh3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-84.7393785777; Eh
	8-May-2019	/FeN4-OH FeN4-OH-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-664.65492194; eV
	12-Feb-2019	sa-RuPt-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-420.61502775; eV
	12-Feb-2019	sa-RhRe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-338.88824309; eV
	12-Feb-2019	sa-ZnFe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-59.76683075; eV

Results 24721-24730 of 104445 (Search time: 0.015 seconds).