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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Feb-2021	/p_Xylene Py_Add_Prod	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.499118541; Eh
	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 tBuOH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-233.676830463; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-sch2ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-781.854622399; Eh
	30-Sep-2021	/Water/TS_water ch3hcooo-cl-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-764.655069023; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH2CH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-804.92400306; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CH2CH2CH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-821.66318425; eV
	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

Results 57451-57460 of 104126 (Search time: 0.033 seconds).