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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Oct-2025	/reac_prod_actspec_cyc/sp s4f	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-1692.8380241; Eh
	29-Oct-2025	/self_act_st/self_act_st_sp ts1	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UwB97XD	GEN	-3185.6622672; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/sp sh	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-398.9434674; Eh
	29-Oct-2025	/reac_prod_actspec_cyc/sp sf	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-498.1686904; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp tri_MECP_s8_cyclopropanone	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RwB97XD	GEN	-3606.93741767; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp ts3o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.94136830; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp ts3n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95139578; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp ts2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.94356200; Eh
	29-Oct-2025	/self_act_st_cycpr/self_act_st_cycpr_sp ts2n	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-31G(D,P) GEN	-3606.95307764; Eh
	29-Oct-2025	/self_act_st/self_act_st_opt tri_lin_s8	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-3185.32184261; Eh

Results 2451-2460 of 2835 (Search time: 0.001 seconds).