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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH2CH2CH3-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-902.46595417; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH2CH2CH3-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-852.43937326; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH2CH2CH3-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-756.72377175; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH2CH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-705.40589379; eV
	18-Feb-2021	/p_Xylene TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.484833542; Eh
	18-Feb-2021	/p_Xylene Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.132708761; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-hcooo-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-568.778758820; Eh
	27-Jul-2021	V6O19_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.40712692; Eh
	27-Jul-2021	V9O27_2H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-11.96987978; Eh
	27-Jul-2021	V9O27_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-11.95931517; Eh

Results 32301-32310 of 61396 (Search time: 0.038 seconds).