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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2018	1_3TSD	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UM06	lanl2dz; 6-31+g(d)	-1161.75415665; Eh
	8-May-2018	1_D	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	lanl2dz; 6-31+g(d)	-1161.75195677; Eh
	8-May-2018	4_TS1	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM06	lanl2dz; 6-31+g(d)	-1129.61388097; Eh
	19-Sep-2018	/1_electron/2_H+/Mo2O2S8H2 BA2	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.04927364; Eh
	8-May-2018	1_R	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	lanl2dz; 6-31+g(d)	-1011.53613937; Eh
	8-Nov-2018	/water/complexes aq-xeyh2o5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-435.7593212; Eh
	8-Nov-2018	/water/complexes aq-xewco5_newfix	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.4419664; Eh
	20-Feb-2024	/CsSnX3/CsSnI3/Orthorhombic PBE-SOC	Echeverria, Carlos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:43:14) complex	Single point	DFT	-	-58.65085421; eV
	28-Jan-2019	Red_H12C12OSi	Fianchini, Mauro	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-829.253683779; Eh
	6-May-2019	CP-2Pd-i26	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1129.98905809; eV

Results 741-750 of 104079 (Search time: 0.004 seconds).