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

Search

previous
1
...
2619
2620
2621
2622
2623
2624
2625
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i220101+i111102-i33110b+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.16378896; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3c6h5 ch3c6h5-i_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G GENECP*	-283.214395220; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-cn_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-307.308116150; Eh
	5-May-2020	Cu(100)-CO-rel	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.37083290; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-297.88309344; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-C(CH3)2-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-263.94058663; eV
	29-Jul-2021	i220102+i111102-i33110a+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-167.42949118; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3nch33 ch3nch33-sch2ch3_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-691.906708959; Eh
	1-Mar-2022	Pt-4O-1Ce3-33	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.56003603; eV
	1-Mar-2022	Pt-4O-1Ce3-32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.52335818; eV

Results 26211-26220 of 103928 (Search time: 0.014 seconds).