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Community Hits:

Community Name
Quantum Chemistry group

Collection hits:

Collection Name
Zr6-POhydrolysis
Zr-Cluster_Amide_bond_formation_study
ZrPOM-epox

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Sep-2024	/Sulfure_activation_structures s8_singlet-ring	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3185.33777381; Eh
	9-Sep-2024	/Sulfure_activation_structures s8_triplet-open	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	6-31G(D,P) GEN	-3185.32105550; Eh
	9-Sep-2024	/Sulfure_activation_structures s8-F_anion	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3285.29912020; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int1	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3706.87155104; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int4	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-3706.94702285; Eh
	9-Sep-2024	/Mec_Figure2_S8-F_anion f8-int3	Nuñez, Gonzalo	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-819.790792677; Eh

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