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

Search

previous
1
...
2371
2372
2373
2374
2375
2376
2377
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2022	/H rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1.11678234; eV
	23-Sep-2022	/OATS pCF3-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-2040.39019959; Eh
	23-Sep-2022	/OATS pNH2-mmOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1528.16547255; Eh
	23-Sep-2022	/OATS pNH2-mtBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1456.38163183; Eh
	23-Sep-2022	/OATS pOMe-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1817.87397232; Eh
	23-Sep-2022	/OATS pOMe-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1450.52720483; Eh
	23-Sep-2022	/OATS pCF3-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1733.45309263; Eh
	23-Sep-2022	/OATS ptBu-pCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-31G SDD GEN*	-1738.05912440; Eh
	23-Sep-2022	/OATS ptBu-mCF3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1738.06097909; Eh
	23-Sep-2022	/OATS pNH2-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1451.76623963; Eh

Results 23731-23740 of 101944 (Search time: 0.016 seconds).