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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jan-2016	b-P-4+_Frequency_Calculation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-880.739811516; Eh
	29-Jan-2016	TS3(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12281564; Eh
	29-Jan-2016	TS3(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12281564; Eh
	19-Sep-2016	/Nb6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1772.25485423; Eh
	19-Sep-2016	/Cs8_Ta6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1933.68759278; Eh
	19-Sep-2016	/Cs1_Ta6 Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-1792.83021916; Eh
	19-Sep-2016	/Cs1_Ta6 DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1792.83068817; Eh
	31-Jan-2017	_2_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1568.94461256; Eh
	31-Jan-2017	_1_Optimization_and_Frequencies	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1568.57414990; Eh
	31-Jan-2017	_2constrained_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1568.90247784; Eh

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