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

Search

previous
1
...
1667
1668
1669
1670
1671
1672
1673
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH2CH2CH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-463.65935767; eV
	19-Jan-2022	/benchmark-defects-OH 4OH-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-421.03061337; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-405.40992003; eV
	19-Jan-2022	/benchmark-defects-OH 1OH-doped-Ni(100)-3x3-CH2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-408.68845384; eV
	19-Jan-2022	/benchmark-defects-OH 3OH-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-422.64930732; eV
	19-Jan-2022	/benchmark-defects-OH 2OH-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-414.03793206; eV
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-och2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-205.918070756; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oh ch3oh-f_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-215.794212432; Eh
	27-Jun-2023	SP_Z-F5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.41604; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3i ch3i-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-283.070712650; Eh

Results 16691-16700 of 103542 (Search time: 0.012 seconds).