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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 mCN-mtBu	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1493.27718325; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-mmOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1812.9293107; Eh
	23-Sep-2022	/OATS/large_basis_sets pNH2-mCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1676.0758119; Eh
	23-Sep-2022	/OATS/large_basis_sets pOH-pCOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1756.3804804; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-pOH	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.0027129; Eh
	23-Sep-2022	/OATS/large_basis_sets pMe-pOMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1682.3124584; Eh
	23-Sep-2022	/OATS/large_basis_sets pOH-pMe	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1643.0039771; Eh
	23-Sep-2022	/OATS/large_basis_sets pOH-pF	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1702.9419703; Eh
	23-Sep-2022	/OATS/large_basis_sets pOH-pCN	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1695.950505; Eh
	24-Oct-2022	/Pt dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-27.47839668; eV

Results 23901-23910 of 101944 (Search time: 0.015 seconds).