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

Search

previous
1
...
2378
2379
2380
2381
2382
2383
2384
...
10195
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS mNO2-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1487.58443240; Eh
	23-Sep-2022	/OATS mCN-pNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1469.98164522; Eh
	23-Sep-2022	/OATS mNO2-mOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1523.48544401; Eh
	23-Sep-2022	/OATS mNO2-mNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1652.76992159; Eh
	24-Oct-2022	/Cr rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-5.48462587; eV
	24-Oct-2022	/Zn dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-3.22536551; eV
	24-Oct-2022	/Zn sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-3.23448830; eV
	23-Sep-2022	/OATS/large_basis_sets pOH-pNH2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1659.0564665; Eh
	23-Sep-2022	/OATS mCOMe-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1549.06937100; Eh
	23-Sep-2022	/OATS mOMe-mCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1510.93766950; Eh

Results 23801-23810 of 101944 (Search time: 0.017 seconds).