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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom22_aa_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6868.1273256; Eh
	22-Feb-2020	TSXV_XVII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.29097379; Eh
	22-Feb-2020	TSXII_XV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.26941200; Eh
	22-Feb-2020	TSXII_XV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.1764996; Eh
	22-Feb-2020	1a_ax_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-698.1454749; Eh
	6-May-2019	CP-1Pd-i29	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1110.98120619; eV
	6-May-2019	CP-2Pd-i13	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1100.67791422; eV
	6-May-2019	CP-2Pd-i02	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1103.54800399; eV
	6-May-2019	CP-1Pd-i36	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1072.94485603; eV
	27-Jun-2023	SP_Z-B2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2016.2850693; Eh

Results 591-600 of 104079 (Search time: 0.004 seconds).