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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/PaperStructures/Solvation/b3lyp/solution TS2WW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	CC-PVTZ	-712.566653188; Eh
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points Cdoubleprime_Z_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.1528615; Eh
	8-May-2017	Cu-6-12	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-154.84645129; eV
	8-May-2017	Ru-2213	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-356.95257781; eV
	8-May-2017	Ru-2214	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-356.69295113; eV
	8-Jun-2020	/2,4-TDA_to_MC1 TS2	Rellán, Marcos	vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only	Geometry optimization	DFT	-	-1374.36052925; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-343.87800474; eV
	8-May-2017	Ru-2402	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-353.02961299; eV
	8-May-2017	Ru-2111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-350.05865856; eV
	16-Jan-2026	/FG_dataset/group2/pt/111 pt-4811-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-355.76236649; eV

Results 20441-20450 of 104510 (Search time: 0.013 seconds).