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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Oct-2023	/functional_selection/energy_calc s1_energy_b3lyp_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP; TD-FC	GEN	-1270.1917546; Eh
	2-Oct-2023	/functional_selection/energy_calc s0_energy_b3lyp_3a	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RB3LYP	GEN	-1155.6225495; Eh
	2-Oct-2023	/functional_selection geo_opt_b3lyp_3j	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1462.77698922; Eh
	2-Oct-2023	/functional_selection geo_opt_b3lyp_3f	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1360.05489102; Eh
	2-Oct-2023	/functional_selection geo_opt_b3lyp_3b	Mayer, Péter	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-1270.04342964; Eh
	18-Sep-2023	/main/UVVis azapent_mecn	Mayer, Péter	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP; TD-FC	6-311+G(D,P)	-592.5799853; Eh
	18-Sep-2023	/main azapent_wo_dma	Mayer, Péter	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-324.492353838; Eh
	18-Sep-2023	/main pent_w_dma	Mayer, Péter	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-576.494482825; Eh
	18-Sep-2023	/main azapent	Mayer, Péter	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-592.568299265; Eh
	18-Sep-2023	/main pent	Mayer, Péter	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	6-311+G(D,P)	-308.447609393; Eh

Results 11-20 of 35 (Search time: 0.001 seconds).