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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	8-May-2019	/FeN4-H2O FeN4-H2O-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-688.34282886; eV
	8-May-2019	/FeN4-H2O FeN4-H2O-CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-682.20960578; eV
	12-Feb-2019	sa-IrCd-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-400.56223994; eV
	12-Feb-2019	sa-IrNi-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-404.57103344; eV
	4-Jan-2022	ErPrEr	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
	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	-

Results 24851-24860 of 104445 (Search time: 0.017 seconds).