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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Oct-2017	adduct-6_direct	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-11502.2845896; Eh
17-Oct-2017	pom2_6	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.13415150; Eh
17-Oct-2017	pom1_2	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.17149045; Eh
17-Oct-2017	pom2_3	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14416347; Eh
17-Oct-2017	pom1_5	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.13259707; Eh
17-Oct-2017	pom2_4	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-5751.14558778; Eh
17-Oct-2017	tba_3	Sole, Albert	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-686.026550534; Eh
11-Oct-2023	Zr6-TS1-intra-prima_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4484.7455364; Eh
11-Oct-2023	Zr6-TS1-inter-prima_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4561.2315667; Eh
11-Oct-2023	Zr6-TS1-inter_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4561.2262938; Eh

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