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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT4_CisDD_to_TransDU_3	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-3863.79683004; Eh
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S8H A1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.93219869; Eh
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S8H C	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.93461249; Eh
	19-Sep-2018	/0_electrons/1_H+/Mo2O2S8H B3	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.92332575; Eh
	3-Oct-2019	DMF_sp2_ts_pdpme32_c_cis6	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3853.29214135; Eh
	3-Oct-2019	DMF_sp2_ts_pdpme3_c_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3392.15736898; Eh
	3-Oct-2019	ircrev_DMF_sp2_ts_pdpme32_c_transnoulliu_calcall	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.28789532; Eh
	12-Dec-2018	ts-H-CO2Se	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-156.83409994; eV
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT2_CisDD_to_TransDU_2	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1059.70562759; Eh
	7-Apr-2019	/Epimerization_of_the_3R_S_center EpiT3_CisDD_to_TransDU_4	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RM062X	-	-1098.97179735; Eh

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