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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_PhI/large_basis_sets mmF-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-726.0594993; Eh
	23-Sep-2022	/R_PhI/large_basis_sets mMe-PhI	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-566.8553657; Eh
	23-Sep-2022	/R_PhBpin mCOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-638.342080419; Eh
	23-Sep-2022	/R_PhBpin mCl-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-945.282502205; Eh
	23-Sep-2022	/R_PhBpin mF-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-584.919083243; Eh
	23-Sep-2022	/R_PhBpin mCN-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G GEN*	-577.932883571; Eh
	6-Sep-2024	/BP86/Nb Nb08O25-2H	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-
	23-Sep-2022	/R_PhBpin/large_basis_sets mmNO2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-894.9649598; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mNH2-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-541.2123264; Eh
	23-Sep-2022	/R_PhBpin/large_basis_sets mmOMe-PhBpin	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311+G* GEN*	-714.9536662; Eh

Results 25011-25020 of 100136 (Search time: 0.016 seconds).