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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	TS_56f_CONCERTED	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-2785.22952927; Eh
12-Jun-2019	/OPTFREQ TS_A4PA5P_EXO_B	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4020.16108755; Eh
12-Jun-2019	/OPTFREQ TS_A53AA_ENDO_A	Artigas, Albert	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RB3LYP	-	-1530.99199300; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6PA7P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.66256173; Eh
3-Oct-2019	/C60ACET/OPTFREQ C60	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2286.42777924; Eh
24-Jun-2020	o-E-TS4	Sangita, Kachhap	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	DEF2TZVP	-1092.2443926; Eh
13-Sep-2019	Calix5OMe_coronene	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	-	-
13-Sep-2019	Calix5OMe	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-
13-Sep-2021	da_c60_TS-56	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311++G(2D,2P)	-2481.1412569; Eh
3-Oct-2019	/C60ACET/OPTFREQ PRODUCT_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2441.21764099; Eh

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