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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Nov-2024	/EDA_complex_conformers_with_DABCO_excited_state EDA-downDABCO_EE	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD; TD-FC	6-31G(D,P) 6-31+G(D,P) GEN	-1320.6100305; Eh
	7-Nov-2024	/EDA_complex_conformers_with_DABCO_excited_state EDA-downDABCO_ZE	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	RwB97XD; TD-FC	6-31G(D,P) 6-31+G(D,P) GEN	-1320.599133; Eh
	7-Nov-2024	/Radical_attack_on_phthalonitrile_ Radical_attack_TS_11_5_pre_intermediate	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-691.075469932; Eh
	7-Nov-2024	/Radical_attack_on_phthalonitrile_ Radical_attack_TS_11_5	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization TS	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-691.066586982; Eh
	7-Nov-2024	/Fukui_indices_ py-CF3-CF3	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-922.144722015; Eh
	7-Nov-2024	/Fukui_indices_ py-CF3-CF3b	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-922.2121117; Eh
	7-Nov-2024	/Fukui_indices_ py-CF3metab	Mu, Manting	Gaussian; 16; ES64L-G16RevC.01	Single point Structure	UwB97XD	6-31G(D,P) 6-31+G(D,P) GEN	-585.2307449; Eh
	13-Mar-2026	TolIF2	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	LANL2DZ 6-31G GENECP*	-481.733523487; Eh
	13-Mar-2026	anti-I2	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D)	-996.644593806; Eh
	13-Mar-2026	anti-P	Ni, Shao-Fei	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D)	-896.306376818; Eh

Results 388071-388080 of 397899 (Search time: 0.235 seconds).