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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i230102+i121101-i351106+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-175.49126519; eV
	29-Jul-2021	i231101+i100101-i331106+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-166.73673041; eV
	29-Jul-2021	i230102+i100101-i330102+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-160.35444786; eV
	18-Feb-2021	/Chloroform Reactive_Complex	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.402124946; Eh
	18-Feb-2021	/Chloroform TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.355618436; Eh
	19-Jan-2022	/benchmark-Hubbard Ni(100)-3x3-Clean-PBE-no-U	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-368.75094723; eV
	18-Feb-2021	/Chloroform Py	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-248.262224980; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3nch33 ch3nch33-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-311+G(D)	-388.860783977; Eh
	23-Jul-2021	4C7SFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	23-Jul-2021	FL_dianion	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-

Results 58841-58850 of 104126 (Search time: 0.034 seconds).