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
8-May-2018	1_MECP	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	lanl2dz; 6-31+g(d)	-1161.73960331; Eh
30-Sep-2021	/Water/TS_water ch3ooh-nch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-365.409457616; Eh
2-May-2019	cat9_TS4antireB_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2601.6665981; Eh
2-May-2019	cat9_TS4antireA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2601.6639433; Eh
2-May-2019	cat9_TS4antireB	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2601.48746361; Eh
2-May-2019	cat9_TS4antireA	Besora, Maria	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2601.48692006; Eh
2-May-2019	cat5_TS4antireA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2715.9075508; Eh
2-May-2019	cat4_TS4synsiB_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2766.7700206; Eh
2-May-2019	cat4_TS4synsiA_sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB97D	-	-2766.7696582; Eh
2-May-2019	cat5_TS4antireA	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB97D	-	-2715.72448304; Eh

Results 201-210 of 12842 (Search time: 0.004 seconds).