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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2018	frequency44	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2075.62102232; eV
	2-Aug-2018	frequency47	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2004.85117346; eV
	2-Aug-2018	frequency46	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-2021.80612551; eV
	22-Dec-2021	/MainMechanism/Hf Int1	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-24.37372184; Eh
	25-Jun-2024	/Intermediates/Pt/100 C9H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-389.89449452; eV
	3-Oct-2019	DMF_sp2_ts_pdpf32_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-4213.01532802; Eh
	3-Oct-2019	DMF_sp2_ts_pdpf3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3572.02172592; Eh
	3-Oct-2019	DMF_sp2_ts_pdph3_s_trans	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.17863695; Eh
	3-Oct-2019	DMF_sp2_ts_pdph3_s_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	6-31+G(D,P) SDD GEN	-3274.16172939; Eh
	30-Apr-2019	Br_MECP_c4_c5	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G**	-25424.0867224; Eh

Results 25781-25790 of 103928 (Search time: 0.015 seconds).