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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-hefecl3-bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1507.7969503; Eh
	8-Nov-2018	/vacuum/complexes smenipf33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2532.21494820; Eh
	8-Nov-2018	/vacuum/complexes omenbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-396.100694019; Eh
	8-Nov-2018	/water/complexes aq-hecro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-315.5856023; Eh
	8-Nov-2018	/vacuum/complexes sih3-k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-319.599511211; Eh
	12-Feb-2019	sa-OsRe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-527.96822969; eV
	22-Jun-2018	/2Propenol_Propylene TS_2propenolH_2propenol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1132.05189141; eV
	22-Jun-2018	/2Propanol_Propylene TS_2propanolH_2propanol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1140.72152055; eV
	22-Jun-2018	/Propanone_2Propanol TS_2propanol_2propanolH	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Geometry optimization	PBE+U	-	-1140.72152055; eV
	22-Jun-2018	/2Propanol_Propylene TS_2Propanol_Propylene	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1139.53965823; eV

Results 21051-21060 of 103542 (Search time: 0.012 seconds).