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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom27_partialdiimine_w3_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-2569.7353468; Eh
	9-May-2024	/Cu/BS1/NHC_CF3 B2	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1581.79881967; Eh
	9-May-2024	/Cu/BS1/NHC_CF3 B4	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4132.38713511; Eh
	9-May-2024	/Cu/BS1/NHC_CF3 B0	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-4569.41801781; Eh
	9-May-2024	/Cu/BS1/NHC_CF3 B1	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-3669.14065585; Eh
	9-May-2024	/Cu/BS1/NHC_CF3 B3	Jover Modrego, Jesús	Gaussian; 09; AS64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GEN*	-1329.30540215; Eh
	18-Jun-2024	/Transition_states/Co/0001 2414-2302+0111	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/group3S/cd/0001 cd-24S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-72.89409912; eV
	8-May-2024	/CoWO4/CWO_Ecut_conv CWO_ecut600	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-99.40969140; eV
	26-Aug-2024	geom102_nox_w10_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1087.8426047; Eh

Results 73181-73190 of 104128 (Search time: 0.045 seconds).