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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	/Ph_Bpin/PhI Cu_phen_PhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1243.89672310; Eh
	23-Sep-2022	/Ph_Bpin/PhI OATS_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-31G SDD GEN*	-1243.75218454; Eh
	23-Sep-2022	/Ph_Bpin/PhI Ph-Ph	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-463.323631027; Eh
	29-Sep-2025	/Single-points/PBE-111kp/Ovac_subsurface cl-o-sio2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Single point	DFT	-	-902.58453533; eV
	23-Sep-2022	/pCF3_Bpin/pNO2_PhI/large_basis_sets Cu_Phen_pCF3PhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2070.2871595; Eh
	4-Sep-2023	H1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-1139.98462236; Eh
	23-Sep-2022	/Ph_Bpin/pNMe2_PhI/large_basis_sets Cu_Phen_Ph_pNMe2PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1662.4750465; Eh
	23-Sep-2022	/pF_Bpin/pNO2_PhI Cu_Phen_pFPhpNO2Ph_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1547.63800887; Eh
	23-Sep-2022	/pF_Bpin/PhI Cu_Phen_pFPhPh_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1343.13130622; Eh
	23-Sep-2022	/pF_Bpin/PhI Cu_Phen_pFPh_PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1343.02178320; Eh

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