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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Jan-2021	/Single_points TS1-s	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G* GENECP*	-1749.3408274; Eh
	21-Jul-2020	TS-LL2	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-11056.6848352; Eh
	21-Jul-2020	TS-LL1	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-11056.6895516; Eh
	5-May-2020	Odes-CuₘOₙ-site-21-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1439.76841594; eV
	5-May-2020	Odes-CuₘOₙ-site-6-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1809.89182018; eV
	5-May-2020	Odes-CuₘOₙ-site-5-sol-on	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1809.89182018; eV
	5-May-2020	4T-red-OCCO-site-5	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1871.57258013; eV
	28-Jan-2021	/Single_points Co-ppy-SCF3-s-2+-Ft-SP_NOT_GOOD	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	6-311++G* GENECP*	-1748.9658554; Eh
	28-Jan-2021	/Optimizations Co-ppy-SCF3-d-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	LANL2DZ 6-31G GENECP*	-1748.84799313; Eh
	28-Jan-2021	/Single_points TS2-d-+	Lopez Resano, Sara	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UM06	6-311++G* GENECP*	-1749.2084176; Eh

Results 17961-17970 of 103529 (Search time: 0.012 seconds).