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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	Odes-CuₘOₙ-site-8-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1795.25787446; eV
	5-May-2020	Odes-CuₘOₙ-site-9-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1795.25787446; eV
	21-Jul-2020	I-R	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10384.6447492; Eh
	21-Jul-2020	I-S	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10384.6434197; Eh
	21-Jul-2020	II-S	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-10672.0865823; Eh
	21-Jul-2020	LL2_product	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	DEF2SVP	-1056.70133348; Eh
	21-Jul-2020	II-R	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2SVP	-10672.0826961; Eh
	18-Feb-2021	/Butanone CO2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-188.578652590; Eh
	19-Jan-2022	/benchmark-defects-OH Ni(711)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-307.35326550; eV
	5-May-2020	Odes-CuₘOₙ₋₁-site-11-sol-off	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1909.06991893; eV

Results 16151-16160 of 103542 (Search time: 0.011 seconds).