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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Apr-2020	CH_on_Au_of_AuIsland	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only	Geometry optimization	DFT	-	-547.07212609; eV
	30-Sep-2021	/Water/TS_water ch3ash2-ooh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2428.06391953; Eh
	30-Sep-2021	/Water/TS_water ch3ash2-oh-ts_6311+Gd_ch2cl2_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2352.89903016; Eh
	27-Apr-2020	/NiNx-saturated/NiN3 NiN3-clean	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-634.34733586; eV
	27-Apr-2020	/NiNx-saturated/NiN4 NiN4-h	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-651.10271288; eV
	6-Aug-2020	/freq/intermediates/Ni/Cl fcc	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-188.26565434; eV
	23-Feb-2021	naked_trimer_C2H4-H2-hydride	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1962.53937579; eV
	23-Feb-2021	Fe-s_2CO-C2H3	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1971.47955140; eV
	23-Feb-2021	naked_trimer_H2-sigma	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1927.65666139; eV
	19-Mar-2026	/VW V00W02O07-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.06044090; Eh

Results 18741-18750 of 103928 (Search time: 0.011 seconds).