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-Apr-2019	Ms_c2F	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2267.0919587; Eh
30-Apr-2019	Ms_c2S	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.0917983; Eh
30-Apr-2019	c2x-p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2537.5463538; Eh
30-Apr-2019	Ms_c4	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2267.1247567; Eh
30-Apr-2019	Ms_c1	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-2267.056465; Eh
30-Apr-2019	c2-p	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-2537.5523797; Eh
30-Apr-2019	3g	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1402.6413397; Eh
30-Apr-2019	4g	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-1302.2269994; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S6H2 BC1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.60151686; Eh
19-Sep-2018	/0_electrons/2_H+/Mo2O2S6H2 BC2	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.59908294; Eh

Results 24391-24400 of 103083 (Search time: 0.016 seconds).