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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3nch33-seh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2616.56769088; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2766.0920672; Eh
	29-Nov-2021	/Adatoms/Bridge Ru-2-3	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1101.77674008; eV
	6-Aug-2020	/freq/interactions/Ru Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-311.63967213; eV
	30-Oct-2018	b1nOOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-204325.449562; eV
	30-Oct-2018	b1nOH1	Chuong Nguyën, Huu	QuantumEspresso; 6.1	Geometry optimization	pbe	Ultrasoft	-203457.720578; eV
	13-Apr-2023	/hydride-formation-HC PdMLPt(111)-(3x3)-K-OH-H-100-ML-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-201.60089105; eV
	27-Jun-2023	SP_Z-tsA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1671.2104949; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2149.6645187; Eh
	9-Nov-2018	/noDisp/complexes sin-pcl3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-2088.4859023; Eh

Results 15461-15470 of 103542 (Search time: 0.012 seconds).