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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	6-Feb-2026	/SPS_EXT_PAH2 SPS_Li+_2e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2444.853878581; Eh
	6-Feb-2026	/SPS_EXT_PAH2 SPS_2Li+_e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2452.135737952; Eh
	7-Nov-2024	/Radical_attack_on_phthalonitrile_ deprotonation_DABCO_TS_9_6_post_intermediate	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1036.38682335; Eh
	7-Nov-2024	/Fukui_indices_ py-Cl-CO-NHphphCl-new2	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1797.99810269; Eh
	7-Nov-2024	/Fukui_indices_ py-Cl-CO-NHphphCl-new	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-1798.00019928; Eh
	7-Nov-2024	/Fukui_indices_ py-CN-Brmeta	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2911.24557035; Eh
	7-Nov-2024	/Fukui_indices_ py-CN-Brmetab	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2911.3265458; Eh
	7-Nov-2024	/Fukui_indices_ py-CN-Br	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2911.25094179; Eh
	7-Nov-2024	/Fukui_indices_ py-CN-Brb	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-2911.3309708; Eh
	7-Nov-2024	/Fukui_indices_ py-CN	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-356.450487978; Eh

Results 388941-388950 of 402241 (Search time: 0.222 seconds).