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
2-May-2019	INT7	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-2680.40031510; Eh
2-May-2019	INT8	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	-	-2680.38929248; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BB9	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.05750484; Eh
7-Apr-2019	/Catalytic_cycle_3 T4Anti_Si_Down_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4622.89948361; Eh
7-Apr-2019	/Catalytic_cycle_3 T4Syn_Si_Down_Cis_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-4622.88830715; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BA5	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.05021479; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BB6	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.05038949; Eh
19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BB7	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-3.05075347; Eh
7-Apr-2019	/Catalytic_cycle_2 (3S,3aR)-Furanone	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-767.682290002; Eh
23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_F_Cpstar II_F_Cpstar_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1303.289261; Eh

Results 25881-25890 of 103928 (Search time: 0.015 seconds).