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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2017	Pd-ECN_c	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	-	-	-2152.58508365; eV
	9-Nov-2017	Pd-ECN_TS2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	-	-	-2152.09677131; eV
	30-Jul-2020	AC_BrCH-Pt-HBr	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-700.19342853; eV
	12-Feb-2019	sa-NiFe-2324	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-296.85777630; eV
	12-Feb-2019	sa-IrAg-2001	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-417.74630198; eV
	28-May-2022	/AuPd-CuPd-NiAl NiAl(100)-p(3x3)-Al-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-375.92632517; eV
	4-Jan-2022	/CH2OH_rotation_isomers/opt/Single_Points TS2doubleprime_anti_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-3101.131367; Eh
	8-Nov-2018	/water/complexes aq-sime3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-739.2871377; Eh
	29-Feb-2016	ICp-a-trans-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.32786357; Eh
	29-Feb-2016	FCa-trans-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-2464.25616708; Eh

Results 2781-2790 of 106048 (Search time: 0.005 seconds).