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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	/R_PhBpin pNH2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-541.048459899; Eh
	4-Sep-2023	bmkSP_TSH1-4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBMK	6-311+G(D,P) SDD GENECP	-1138.8056195; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mmCF3-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1160.1354985; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets ptBu-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-643.1415608; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets pOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-600.3928257; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mF-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-626.7928417; Eh
	30-Jun-2023	/MgO/100/clean clean	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-387.15325800; eV
	27-Sep-2022	fe4co4_Cs	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-14903.7247164; Eh
	30-Jun-2023	Ni-3xN6-Ni-3xN6-2.84_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1981.92486009; eV
	6-Feb-2025	Additional_Files	Echeverria, Carlos	-	-	-	-	-	-	-	-

Results 28571-28580 of 103542 (Search time: 0.016 seconds).