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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Sep-2023	TS_1m	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2366.56906666; Eh
	11-Feb-2025	/Protonations_for_2e_reduced_Mo2O2S2_complex/Second_protonations_for_2e_reduced_Mo2O2S2_complex Mo2O2S2-2e-2H(O-H_Mo-H)_transition_state	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-381.022236; eV
	26-Feb-2024	ts-ptmincomplex-c6h5_water	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1313.33579279; Eh
	26-Feb-2024	ch3c6h5-h2o-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-347.936557953; Eh
	26-Feb-2024	ch3pcl3-c6h5-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-1993.62996037; Eh
	1-Jul-2023	Ru-4xN6-pristine-4xN6-8.61_28	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1957.59285698; eV
	13-Dec-2021	AuCoO-3_15CO	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-363.91872057; eV
	13-Dec-2021	AuCoO-2_90CO	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex	Geometry optimization	DFT	-	-368.83507511; eV
	22-Sep-2023	E-m	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-1169.74996607; Eh
	22-Sep-2023	D-m	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2366.61851001; Eh

Results 30051-30060 of 103542 (Search time: 0.017 seconds).