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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-May-2022	TMS-opt	Peñas-Defrutos, Marconi N.	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) 6-31G(D) GEN	-449.139317213; Eh
	25-May-2023	isoxaben_CONF106_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1111.1744954; Eh
	31-May-2022	/Catalytic_cycle/MgZn Int2_MgZn	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Geometry optimization Minimum	DFT	def2-SVP	-4040.58075649; Eh
	31-May-2022	/Catalytic_cycle/MgZn Int1_MgZn_sp	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVP	-4042.82701223; Eh
	21-Dec-2021	propiconazole_RS_CONF101_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03262055; Eh
	21-Dec-2021	propiconazole_RS_CONF103_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03263113; Eh
	11-Oct-2022	pyriminobac_methyl_Z_CONF8_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1274.93676556; Eh
	27-Sep-2022	metyltetraprole_CONF83_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1673.46935911; Eh
	27-Sep-2022	metyltetraprole_CONF8_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1673.47030105; Eh
	10-Sep-2022	cyclosulfamuron_CONF5_water	Pulgar Rubio, Antonio	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1782.72727629; Eh

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