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

Search

previous
1
...
1662
1663
1664
1665
1666
1667
1668
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-May-2020	freq-OCCO-asymmetric-7	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Frequencies	DFT	-	-1872.60896207; eV
	5-May-2020	freq-OCCO-asymmetric-11	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Frequencies	DFT	-	-1859.60019413; eV
	5-May-2020	freq-OCCO-asymmetric-8	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Frequencies	DFT	-	-1871.49797730; eV
	30-Sep-2021	/Water/adducts_water/add_ch3och2ch3 ch3och2ch3-c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-426.161336185; Eh
	5-May-2020	4R-red-CO-site-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1857.01736026; eV
	5-May-2020	4R-red-CO-site-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1857.35999298; eV
	5-May-2020	4R-red-CO-site-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-1857.05726349; eV
	5-May-2020	Cu(111)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-143.84149950; eV
	5-May-2020	Cu(100)-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-335.28417725; eV
	5-May-2020	Cu(111)-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-132.95212705; eV

Results 16641-16650 of 104515 (Search time: 0.011 seconds).