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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Jul-2019	1Int-cis_bis	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-1423.06036328; Eh
	17-Jul-2019	Int1_2_mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-961.917007379; Eh
	8-Jan-2020	/OER/2IN6-Ni mooh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-776.29903841; eV
	8-Jan-2020	/OER/2upfeside mooh	Zhou, Yecheng	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-788.02594358; eV
	6-Aug-2020	/freq/intermediates/Ir/Cl top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-285.80476732; eV
	6-Aug-2020	/freq/intermediates/Ir/F fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-286.41916141; eV
	21-Apr-2021	_Fe3_CO_TS3	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1993.76441826; eV
	10-Jan-2020	propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
	30-Jun-2020	i351101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-177.00355010; eV
	17-Jul-2019	Int1_1_mono	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LANL2DZ 6-311G* GEN*	-961.914571172; Eh

Results 33831-33840 of 104515 (Search time: 0.026 seconds).