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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-PdAu-1401	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-263.95533186; eV
	6-May-2019	DI-3Pd-i39	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1117.08927877; eV
	6-May-2019	DI-3Pd-i37	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1117.28677355; eV
	6-May-2019	DI-3Pd-i35	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1100.61557730; eV
	3-Oct-2019	thf_dostransph3new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5674494; Eh
	3-Oct-2019	thf_dostransph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5674494; Eh
	28-May-2022	/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-Pd-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-324.34797304; eV
	28-May-2022	/AuPd-CuPd-NiAl AuPd3(100)-p(3x3)-Pd-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-328.26708254; eV
	26-Nov-2021	/Circular_Dichroism CD_(S)-2,3-allenol	Villar-Yanez, Alba	ADF; 2019	Single point	SAOP	TZP	-
	13-Apr-2021	3O-doped-Ni(100)-3x3-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-427.28363485; eV

Results 33281-33290 of 104079 (Search time: 0.019 seconds).