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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/OATS pF-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1495.64273640; Eh
	23-Sep-2022	/OATS pF-mMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1382.30737907; Eh
	23-Sep-2022	/OATS pF-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1435.23513467; Eh
	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
	23-Sep-2022	/OATS mOH-mNMe2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1452.95149043; Eh
	23-Sep-2022	/OATS mOMe-mNO2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1562.78406375; Eh
	23-Sep-2022	/OATS mOH-pCl	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1778.56928447; Eh
	24-Oct-2022	/Cd rel	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-0.16782641; eV

Results 27821-27830 of 103542 (Search time: 0.016 seconds).