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

Search

previous
1
...
1825
1826
1827
1828
1829
1830
1831
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-3-surface-energy	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-359.84363878; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-cf3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-492.907118268; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-oh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-231.005965969; Eh
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-20-surface-energy	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-328.71193145; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-1-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.34004700; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-2-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-372.40110122; eV
	19-Jan-2022	/surface-strain Ni(100)-3x3-strained-0-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-374.04825487; eV
	30-Sep-2021	/DCM/adducts_DCM/add_ch3sh ch3sh-oTs_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1333.85127921; Eh
	30-Sep-2021	/DCM/adducts_DCM/add_ch3och3 ch3och3-nhcho_6311+Gd_ch2cl2sp	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G(D)	-324.531440135; Eh
	27-Jun-2023	tsZ-A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1670.84245646; Eh

Results 18271-18280 of 103928 (Search time: 0.011 seconds).