ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
7
8
9
10
11
12
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2016	/Cs8_Nb6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1933.24140453; Eh
	13-Oct-2016	/Rb8_Ta6 TD-DFT_stability_	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1965.77311116; Eh
	19-Sep-2016	/Cs8_Nb6 TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1933.83413084; Eh
	13-Oct-2016	/Rb8_Ta6 Refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1965.24011524; Eh
	19-Sep-2016	/Cs4_Nb6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1852.75750804; Eh
	13-Oct-2016	/Na8_Ta6 def2TZVP_(no_TD-DFT;_no_refreq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-3070.59983316; Eh
	19-Sep-2016	/Cs4_Ta6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1853.20431191; Eh
	19-Sep-2016	/Cs1_Nb6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1792.38294470; Eh
	19-Sep-2016	/Cs1_Nb6 TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1792.92444685; Eh
	19-Sep-2016	/Cs8_Nb6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1933.83413082; Eh

Results 91-100 of 113 (Search time: 0.001 seconds).