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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/R_PhBpin mmNO2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-894.690352721; Eh
	23-Sep-2022	/R_PhBpin mNH2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-541.045786491; Eh
	23-Sep-2022	/R_PhBpin mmOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-714.739831598; Eh
	23-Sep-2022	/R_PhBpin mmF-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-684.150686899; Eh
	23-Sep-2022	/R_PhBpin mmMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-564.326817595; Eh
	6-Feb-2025	/Ru(tda)_py2/anchoring/O_side O_side	Nicaso, Marco	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-823.885653; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-4.26_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.79184611; eV
	26-Feb-2024	ts-ch3hcooo-ch3-ptmincomplex	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-1346.07995360; Eh
	26-Feb-2024	ch3hcooo-sime3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-713.643422080; Eh
	4-Sep-2023	bmkSP_TSQ1-7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1138.8042384; Eh

Results 24931-24940 of 100175 (Search time: 0.018 seconds).