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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Ir/111 CHO2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	29-Jan-2024	V_TS3_Lig	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	28-Apr-2023	33_Int2ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.73664580; Eh
	28-Apr-2023	31_Int1ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-6284.75372935; Eh
	28-Apr-2023	10_Int6-C_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDD GEN	-5980.40689540; Eh
	28-Apr-2023	32_TS12ii-A_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-6284.71844569; Eh
	28-Apr-2023	11_TS56-C_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDD GEN	-5980.39671785; Eh
	28-Apr-2023	12_Int6-C_S_NiCu	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-5980.43860459; Eh
	28-Apr-2023	08_TS45-C_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.93449257; Eh
	28-Apr-2023	09_Int5-C_Cu	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D,P) SDD GEN	-3387.94235858; Eh

Results 49821-49830 of 104124 (Search time: 0.037 seconds).