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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Sep-2022	/pMe_Bpin/PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1567.7504694; Eh
	24-Oct-2022	/Au sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-15.50683812; eV
	24-Oct-2022	/Ag sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-12.82802339; eV
	30-Jun-2023	Ni-3xN6-Ni-3xN6-5.68_08	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1979.11069828; eV
	23-Sep-2022	/pMe_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_pMePh_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1701.8048273; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_F_pMePhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1393.95458417; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_pMePh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1283.10742115; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_pMePhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1283.21915249; Eh
	23-Sep-2022	/pMe_Bpin/PhI Cu_Phen_pMePh	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1040.01426311; Eh
	23-Sep-2022	/pMe_Bpin/PhI TMTS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1393.92940572; Eh

Results 24141-24150 of 101821 (Search time: 0.018 seconds).