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

Search

previous
1
...
2639
2640
2641
2642
2643
2644
2645
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-BEEF	Dattila, Federico	vasp; 5.3.5; 31Mar14 (build May 05 2016 10:50:16) complex	Geometry optimization	DFT	-	-373.06080285; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-nh2_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-573.425034279; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-5_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-297.99329083; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-6_3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-264.17998613; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-457.36644574; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 4O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-3_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-367.22608803; eV
	26-Aug-2024	geom3_nox_w8_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-935.3577343; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3f ch3f-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1034.90485688; Eh
	27-Jun-2023	E-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.08295467; Eh
	4-Sep-2023	TSQ1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.97499316; Eh

Results 26411-26420 of 103529 (Search time: 0.018 seconds).