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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/S25 S25_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1511.0400642; Eh
	9-Nov-2018	/vacuum/complexes nh3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-484.295536523; Eh
	19-Mar-2026	/Nb Nb01O04-4H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-1.86228948; Eh
	3-Oct-2019	water_sp2_ts_pdpph3_c_trans_fromDMF	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33373902; Eh
	27-Jun-2023	SP_Z-C3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1556.7229665; Eh
	3-Oct-2019	water_sp2_ts_pdpf32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01571313; Eh
	3-Oct-2019	THF_sp2_ts_pdpme3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.13927442; Eh
	3-Oct-2019	ircrev_thf_sp2_ts_pdpme32_c_transnoulliu_fromDMFcalcall12	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.32026311; Eh
	9-Nov-2018	/vacuum/complexes ncscunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-857.947935013; Eh
	9-Nov-2018	/vacuum/complexes ncspdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-962.256425019; Eh

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