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

Search

previous
1
...
945
946
947
948
949
950
951
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2016	/Cs4_Nb6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1853.32427518; Eh
	28-Feb-2017	/UO2(2+) Triplet_CAS(4,8)PT2_single_point	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
	19-Sep-2016	/Cs4_Nb6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1852.75737142; Eh
	13-Oct-2016	/Li8_Ta6 Optimization_before_refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-650.984854210; Eh
	13-Oct-2016	/K8_Ta6 def2TZVP_(no_TD-DFT)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-6571.08099584; Eh
	13-Oct-2016	/Li8_Ta6 def2TZVP_(no_TD-DFT)_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1833.15892388; Eh
	13-Oct-2016	/Li8_Ta6 Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBE1PBE	-	-650.984849442; Eh
	19-Sep-2016	/Cs4_Nb6 Refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1852.75750803; Eh
	13-Oct-2016	/Li8_Ta6 Refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-650.984854209; Eh
	19-Sep-2016	/Cs4_Nb6 AO_contribution_analysis	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-

Results 9471-9480 of 103542 (Search time: 0.008 seconds).