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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-CdFe-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-49.47376927; eV
	3-Oct-2019	water_sp2_ts_pdpme32_c_transnoulliu_fromDMF_calcfc2	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	-	6-31+G(D,P) SDD	-3853.28401292; Eh
	9-Nov-2018	/vacuum/complexes sih3-rhh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+g; sdd*	-783.471874829; Eh
	9-Nov-2018	/vacuum/complexes xefecl3bai_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g; sdd*	-1520.19212214; Eh
	9-Nov-2018	/noDisp/ligands sin-h2ob3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-76.4212204; Eh
	9-Nov-2018	/noDisp/ligands sin-ph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-343.1395585; Eh
	9-Nov-2018	/vacuum/complexes sznnh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-681.916671542; Eh
	9-Nov-2018	/noDisp/ligands sin-clb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-460.2714634; Eh
	8-May-2019	/CoN4-H2O CoN4-H2O-CO2H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-691.42429019; eV
	30-Sep-2021	/Water/TS_water ch3ph2-nch33-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-556.950920994; Eh

Results 23741-23750 of 103928 (Search time: 0.013 seconds).