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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Sep-2025	32__cyclo_metriazole	Penas, Francesc; Zoubritzky, Lionel	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GENECP	-502.3508477; Eh
	8-Sep-2025	92__cyclo_xanthene	Penas, Francesc; Zoubritzky, Lionel	Gaussian; 16; AS64L-G16RevC.02	Geometry optimization Minimum	RwB97XD	GENECP	-1009.99113915; Eh
	8-Sep-2025	31__cn_metriazole	Penas, Francesc; Zoubritzky, Lionel	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RwB97XD	GENECP	-491.4614572; Eh
	29-Jun-2025	Fluvalinate-tau_CONF25_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2099.6022727; Eh
	29-Jan-2026	/Catalyst_structure H6_Pt_Mo6_O22_species_35	Rabbani, S M Gulam	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UM06L	DEF2TZVP	-2189.28485793; Eh
	29-Jun-2025	Fluvalinate-tau_CONF4_water	Alcamí, Manuel	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-2099.6025438; Eh
	29-Jan-2026	/CO2_hydrogenation_pathway/Small_species CH3OH	Rabbani, S M Gulam	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06L	DEF2TZVP	-115.748928198; Eh
	29-Jan-2026	/CO2_hydrogenation_pathway/Small_species H2	Rabbani, S M Gulam	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06L	DEF2TZVP	-1.17171153480; Eh
	29-Jan-2026	/CO2_hydrogenation_pathway/Small_species CO2	Rabbani, S M Gulam	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06L	DEF2TZVP	-188.653655693; Eh
	29-Jan-2026	/CO2_hydrogenation_pathway/Small_species CO	Rabbani, S M Gulam	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RM06L	DEF2TZVP	-113.343854147; Eh

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