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
14-Jul-2015	radicalP8_4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.941573663; Eh
14-Jul-2015	rS5_1a	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-196.946762922; Eh
14-Jul-2015	rS1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB97D	6-31g*	-118.377457733; Eh
12-Feb-2019	sa-AuOs-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-166.81312212; eV
31-Aug-2016	t26	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.67725982; Eh
31-Aug-2016	t6	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D	6-31g(d); SDD	-3101.69246449; Eh
31-Aug-2016	t9	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-2814.28566038; Eh
31-Aug-2016	t8	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g(d); SDD	-3101.72205098; Eh
2-Aug-2018	MDsnap_trimer1_3820	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.81522249; eV
2-Aug-2018	MDsnap_trimer1_3640	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.26744650; eV

Results 11521-11530 of 104079 (Search time: 0.009 seconds).