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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Oct-2022	h2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-2.173194; Eh
19-Oct-2022	h1	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-1.0898042; Eh
19-Oct-2022	co	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-112.7516791; Eh
28-Jul-2022	dmbutanoic_III-S0	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.2774234; Eh
28-Jul-2022	dmbutanoic_II-S2	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	UB3LYP	DEF2TZVPP	-2609.3001318; Eh
19-Oct-2022	c8h18	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-313.4687535; Eh
19-Oct-2022	c7h16	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-274.4301497; Eh
19-Oct-2022	ch4	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RHF	AUG-CC-PVDZ	-40.199428; Eh
15-Dec-2021	TSII-III_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.8117661; Eh
15-Dec-2021	TSIII-IV_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.8132247; Eh

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