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Browsing by Author Serapian, Stefano

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Showing results 41 to 60 of 332 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
31-Jan-2017	_2_Optimization_and_Frequencies_part3	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-5546.14639183; Eh
31-Jan-2017	_2_Optimization_and_Frequencies_part3	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	D95(d); SDD	-5546.14716548; Eh
31-Jan-2017	_2_Optimization_and_Frequencies_part4	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-5546.14636148; Eh
31-Jan-2017	_2_Optimization_and_Frequencies_part4	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-5546.14718331; Eh
31-Jan-2017	_2_Optimization_and_Frequencies_part5	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	D95(d); SDD	-5546.14718332; Eh
31-Jan-2017	_2_Stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.60879801; Eh
31-Jan-2017	_2_Stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1298.49825930; Eh
31-Jan-2017	_2_Stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	D95(d); SDD	-5546.14718331; 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	_2_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1298.77397156; Eh
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	_2_TD-DFT_stability	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-1568.94461256; Eh
31-Jan-2017	_2constrained_Optimization	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	D95(d); SDD	-5546.07111349; Eh
31-Jan-2017	_2constrained_Optimization_part1	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1568.56424951; Eh
31-Jan-2017	_2constrained_Optimization_part2	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBE1PBE	-	-1568.56491192; Eh
31-Jan-2017	_2constrained_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-1568.90247784; Eh
31-Jan-2017	_2constrained_TD-DFT	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE; TD-FC	-	-5758.33247866; Eh
29-Jan-2016	b-B-4+_Optimisation_and_Frequency_Calculation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBEPBE	6-311G(d,p); LANL2DZ	-880.734016176; Eh
29-Jan-2016	b-M-4+_Optimisation_and_Frequency_Calculation	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-880.737464017; Eh
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

Showing results 41 to 60 of 332 < previous next >