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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
9-May-2024	/Cu/BS1/PCF3_3 B1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4123.06984339; Eh
9-May-2024	/Cu/BS1/PMe3 B5	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3693.32521295; Eh
18-Jun-2024	/Transition_states/Co/0001 2222-2121	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
26-Aug-2024	geom27_LLT_nox2_w5	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1029.1372907; Eh
26-Aug-2024	geom160_nox_w8_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-934.9588616; Eh
6-Sep-2024	/PBE/W W07O24-2H	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-10.53157959; Eh
6-Sep-2024	/B3LYP/PMo P01Mo00O04-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
9-May-2024	/Cu/BS2/NHC B0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-4824.815909; Eh
9-May-2024	/Cu/BS2/NHC B2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2429.951616; Eh
9-May-2024	/Cu/BS2/NHC B1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-4519.846679; Eh

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