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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Oct-2023	1oxy,_dir_Ag20_GCN_1_5	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-45.89290534; eV
	15-Jul-2022	/Theozyme intermediate_1	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1341.03959245; Eh
	15-Jul-2022	/Theozyme intermediate_3	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1341.03947550; Eh
	15-Jul-2022	/Theozyme intermediate_2	Soysal, Esra Nur	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-1341.03966144; Eh
	21-Dec-2021	propiconazole_RR_CONF155_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03313189; Eh
	21-Dec-2021	propiconazole_RR_CONF154_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03666922; Eh
	27-Sep-2022	metyltetraprole_CONF122_octanol	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1673.49415492; Eh
	27-Sep-2022	coumoxystrobin_CONF31_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1459.11124668; Eh
	17-Apr-2018	000294571	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-760.341016289; Eh
	15-Jul-2022	/Theozyme intermediate_5	Soysal, Esra Nur	Gaussian; 09; EM64L-G09RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-

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