ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
5741
5742
5743
5744
5745
5746
5747
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/TS_water ch3c6h5-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1166.61171207; Eh
	30-Sep-2021	/Water/TS_water ch3cl-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1395.24821698; Eh
	30-Sep-2021	/Water/TS_water ch3och3-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1050.12385083; Eh
	30-Sep-2021	/Water/TS_water ch3sh-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1333.80193711; Eh
	30-Sep-2021	/Water/TS_water ch3sch3-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1373.11665105; Eh
	30-Sep-2021	/Water/TS_water ch3f-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-1034.87437420; Eh
	30-Sep-2021	/Water/TS_water ch3oh-Ts-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1010.81760042; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons NiO(100)-3x3-CHCH2CH2CH3-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-753.71815544; eV
	18-Feb-2021	/p_Xylene TS_Peroxo_Break	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.347637722; Eh
	18-Feb-2021	/p_Xylene TS_Decomp	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.506028278; Eh

Results 57431-57440 of 104126 (Search time: 0.034 seconds).