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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jan-2016	Structure_of_the_molecular_triangle_2_(ONIOM)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; BP86; PM6	6-311G(d,p); LANL2DZ	-17.6018727927; Eh
29-Jan-2016	TS1(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12093613; Eh
29-Jan-2016	TS2(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12281577; Eh
29-Jan-2016	TS1(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12093612; Eh
29-Jan-2016	TS2(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12281577; Eh
29-Jan-2016	Structure_of_the_molecular_triangle	Serapian, Stefano	ADF; 2014	Single point	DFT	TZP; DZ	-
29-Jan-2016	Structure_of_the_molecular_square	Serapian, Stefano	ADF; 2014	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C90_SBSB_half1	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C90_SBSB_half2	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
12-Feb-2019	ss-IrZn-1201	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-334.84648517; eV

Results 33891-33900 of 103569 (Search time: 0.021 seconds).