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

Search

previous
1
...
3473
3474
3475
3476
3477
3478
3479
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-OCHCH2-COH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-179.41854642; eV
	28-May-2022	/CuAg Cu(111)-3x3-Ag-5-COCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-156.15907633; eV
	30-Sep-2021	/Water/adducts_water/add_ch3c6h5 ch3c6h5-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-347.607489959; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3cf3 ch3cf3-cn_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-470.678405735; Eh
	5-May-2020	Odes-freq-site-5	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Frequencies	DFT	-	-1840.90135699; eV
	19-Jan-2022	/benchmark-Hubbard 2O-doped-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	-	-381.73106947; eV
	19-Jan-2022	/benchmark-Hubbard 2O-doped-Ni(100)-3x3-Clean-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-381.90620954; eV
	19-Jan-2022	/benchmark-Hubbard 1O-doped-Ni(100)-3x3-Clean-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-164.03256562; eV
	17-May-2021	/CO-frequencies Cu(100)-H-bridge-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.99047767; eV
	17-May-2021	/CO-frequencies Cu(100)-H-top-06ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-323.48616674; eV

Results 34751-34760 of 104583 (Search time: 0.023 seconds).