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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amidines/gas 4aZa	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-89.98237877; eV
	23-Sep-2022	/R_PhI pNH2-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-298.433018047; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets Cu_Phen_C6F5_pCF3PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2361.9511908; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI Cu_Phen_C6F5_pCF3PhC6F5_I	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2077.06906841; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real/large_basis_sets Cu_phen_F_C6F5-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2008.6090826; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI Cu_Phen_C6F5_pCF3PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-2076.99251389; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets pCF3Ph-C6F5	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1296.9078809; Eh
	23-Sep-2022	/C6F5_Bpin/pCF3_PhI/large_basis_sets OATS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-2361.9167901; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real/large_basis_sets C6F5-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-1139.4667233; Eh
	23-Sep-2022	/C6F5_Bpin/Bpin_real/large_basis_sets F-Bpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-511.3615474; Eh

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