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
30-May-2023	int2b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.59512014; Eh
30-May-2023	int2a	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-7549.60885864; Eh
28-Jan-2019	Red_H12C12Si	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-753.958064468; Eh
2-Aug-2018	MDsnap_trimer3_1020	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.54871515; eV
22-Jul-2018	/ExcitedState/FrankCondon FrankCondon	Petrus, Enric	ADF; 2016	Single point	DFT	TZP	-
8-May-2018	4_TS1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1129.61388097; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BA2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.04927364; Eh
8-May-2018	1_R	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	lanl2dz; 6-31+g(d)	-1011.53613937; Eh
8-Nov-2018	/water/complexes aq-xewco5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.4419664; Eh
28-Jan-2019	Red_H12C12OSi	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-829.253683779; Eh

Results 17161-17170 of 104512 (Search time: 0.011 seconds).