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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-Nov-2018	/vacuum/complexes cnwco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-726.869732379; Eh
3-Oct-2019	THF_sp2_ts_pdpph32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
30-Sep-2021	/Water/TS_water ch3ph2-f-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-482.441925683; Eh
3-Oct-2019	gas_sp2_ts_pdpme32_c_transnou2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.27411470; Eh
3-Oct-2019	gas_sp2_ts_pdpme32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.27411473; Eh
3-Oct-2019	gas_sp2_ts_pdpme32_c_transnoulliu_calcall2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
3-Oct-2019	gas_sp2_ts_pdpme3_c_trans2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
3-Oct-2019	gas_sp2_ts_pdph32_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
3-Oct-2019	gas_sp2_ts_pdpme3_c_cis	Besora, Maria	-	Single point Structure	-	-	-
3-Oct-2019	THF_sp2_ts_pdpph3_s_cis_fromDMF	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) 6-31G(D) SDD GEN	-3967.33105612; Eh

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