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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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 DFT_Stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1772.70264428; Eh
19-Sep-2016	/Ta6 Refreq	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1772.70264434; Eh
19-Sep-2016	/Cs4_Ta6 TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1853.73799692; Eh
19-Sep-2016	/Cs4_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1853.20431191; 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	-	-	-
28-Feb-2017	/US2(2+)/S=0 CAS(4,8)PT2_single_point_linear	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	CASSCF; CASPT2	ANO-RCC	-
28-Feb-2017	/US2(2+)/S=0 MP2_Optimisation,_linear_molecule	Bandeira, Nuno	Molcas; v8.0.14-09-21	Single point	HF	ANO-RCC	-
31-Jan-2017	Optimization_and_Frequencies_part_1	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-4259.64360019; Eh

Results 9411-9420 of 103542 (Search time: 0.008 seconds).