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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2018	_CN_bridge	Fako, Edvin	vasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complex	Single point	DFT	-	-193.65184211; eV
	5-Nov-2018	_H_top	Fako, Edvin	vasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complex	Single point	DFT	-	-171.63688706; eV
	4-Jan-2022	/C-C_bond_formation/opt TS2_Z	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.21737123; Eh
	30-Sep-2021	/Water/TS_water ch3seh-sh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2840.99393396; Eh
	9-Nov-2018	/noDisp/complexes sin-fenilomealcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1969.5242039; Eh
	9-Nov-2018	/noDisp/complexes sin-chch2aucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1594.5259335; Eh
	9-Nov-2018	/noDisp/complexes sin-aucl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1516.3625732; Eh
	9-Nov-2018	/noDisp/complexes sin-cnhgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-269.4070392; Eh
	9-Nov-2018	/noDisp/complexes sin-shniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-912.9589497; Eh
	5-Nov-2018	_CN-static_b_2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-183.92626460; eV

Results 15141-15150 of 104583 (Search time: 0.012 seconds).