ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
1769
1770
1771
1772
1773
1774
1775
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Feb-2020	mesitylene_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-350.3175755; Eh
	10-May-2016	/empty_capsules_single_point C84_ABAB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	22-Feb-2020	XII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2198482; Eh
	22-Feb-2020	trans_3a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-736.310635410; Eh
	6-May-2019	CP-1Pd-i01	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1094.55500349; eV
	22-Feb-2020	2a	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GENECP	-388.521858827; Eh
	16-Jan-2026	/FG_dataset/group2/pt/111 pt-4802-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-349.38307334; eV
	22-Feb-2020	trans_3a_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-736.4880727; Eh
	30-Jan-2019	/Gas_Opt/B3LYP/Reactants/Cat Cat	González Fabra, Joan	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	6-311G**	-1179.96661661; Eh
	6-May-2019	CP-1Pd-i27	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1111.86680659; eV

Results 17711-17720 of 104512 (Search time: 0.04 seconds).