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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2020	Mo3O10_1H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
	24-Jul-2020	Mo3O10_0H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
	5-May-2020	4T-red-COOH-site-9	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1868.22860388; eV
	29-Jun-2020	i111101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-144.68694271; eV
	29-Jun-2020	i110101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.83783813; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3cn ch3cn-ncch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-307.335378963; Eh
	24-Jul-2020	Mo3O10_2H_PBE0	Petrus, Enric	ADF; 2019	Frequencies	PBE0 == Not Default ==	TZP	-
	29-Jun-2020	i121101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-148.72780206; eV
	29-Jun-2020	i120101	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-141.42048844; eV
	29-Jun-2020	i112102	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-152.44704797; eV

Results 18351-18360 of 103928 (Search time: 0.011 seconds).