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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Isobutene/Pt/111/9H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-375.81625194; eV
	23-Jul-2018	/1butene/Pd/111/1H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-294.91480277; eV
	30-Sep-2021	/Water/TS_water ch3seh-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2902.43506741; Eh
	30-Oct-2018	Mg_OOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-186709.120379; eV
	30-Oct-2018	MgnOOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft; PAW	-186709.120379; eV
	30-Oct-2018	MgnOH1	Chuong Nguyën, Huu	QuantumEspresso;	Single point	pbe	Ultrasoft; PAW	-185842.017451; eV
	30-Oct-2018	MgnO1	Chuong Nguyën, Huu	QuantumEspresso;	Single point	pbe	Ultrasoft; PAW	-185805.781007; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H9NTtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-325.22801341; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H9TtoC4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-324.96761207; eV
	23-Jul-2018	/1butene/Pd/111/9H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-325.96730047; eV

Results 23131-23140 of 103529 (Search time: 0.016 seconds).