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
31-Jan-2017	_2_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-5758.40376150; Eh
31-Jan-2017	_1_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-5758.39933109; Eh
19-Sep-2016	/Ta6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1772.70263652; Eh
13-Oct-2016	/Rb8_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1965.24011524; Eh
19-Sep-2016	/Ta6 TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1773.20130421; Eh
19-Sep-2016	/Ta6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1773.20130422; Eh
13-Oct-2016	/Li8_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-650.984854208; Eh
13-Oct-2016	/Rb8_Ta6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-
19-Sep-2016	/Ta6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-
19-Sep-2016	/Nb6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-

Results 41-50 of 174 (Search time: 0.002 seconds).