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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2018	10	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-1744.90453972; eV
	5-Nov-2018	12	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	DFT	-	-1644.98581747; eV
	5-Nov-2018	c00013	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.829541; eV
	13-Apr-2021	2O-doped-Ni(100)-3x3-CH2CH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-450.96838810; eV
	4-Jan-2022	/Isomerization/opt/Single_Points A_E_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2755.3955086; Eh
	30-Sep-2021	/Water/TS_water ch3seh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2518.00763746; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1925.838213; Eh
	9-Nov-2018	/vacuum/complexes h2srhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-890.995240447; Eh
	9-Nov-2018	/noDisp/complexes sin-sime3k	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-437.5679603; Eh
	5-Nov-2018	c00014	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-208217.219790; eV

Results 23351-23360 of 103928 (Search time: 0.014 seconds).