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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
16-Jul-2025	of_Cu2Cl4_20250715194054	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5122.81471880930712; Eh
16-Jul-2025	of_CuCl2_20250715194232	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-2561.38892340249822; Eh
16-Jul-2025	of_I-0_20250715230615	Brandon, Laurence	Orca; 6.0.0; RELEASE	Geometry optimization Minimum	DFT	-	-5206.01329519671253; Eh
16-Jul-2025	NEB-TS_TS-0_5_20250715230605	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.94618054260627; Eh
16-Jul-2025	irc_TS-0_5_20250715230554	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.97339154884230; Eh
16-Jul-2025	irc_TS-0b_20250715230600	Brandon, Laurence	Orca; 6.0.0; RELEASE	Single point	DFT	-	-5205.98619229194082; Eh
20-May-2025	E2_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1579.7138466; Eh
20-May-2025	E2_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1579.4157485; Eh
20-May-2025	E3_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-828.7708023; Eh
20-May-2025	E2_m06_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM06	CC-PVTZ GENECP	-1579.4470417; Eh

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