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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i231101+i130101-i361101+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.76261792; eV
	29-Jul-2021	i230102+i120101-i350105+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.64143471; eV
	19-Jan-2022	/benchmark-Hubbard NiO(100)-3x3-Clean-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-829.63812250; eV
	18-Feb-2021	/Chloroform TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.512103575; Eh
	18-Feb-2021	/Chloroform Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.535536841; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-368.919335648; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-och3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-329.589480742; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-290.286605309; Eh
	23-Jul-2021	27sulfoneFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	23-Jul-2021	27SFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-

Results 59661-59670 of 104128 (Search time: 0.035 seconds).