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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-May-2023	endothall_CONF3_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-687.3093299; Eh
	25-May-2023	endothall_CONF4_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-687.3083693; Eh
	15-Jul-2022	/Other_trials/Figure_S11 TS_(A2-c_A2-d)	Soysal, Esra Nur	Gaussian; 09; EM64L-G09RevB.01	Geometry optimization TS	RmPW1PW91	6-31+G(D,P)	-
	15-Jul-2022	/Other_trials/Figure_S11 intermediate_A2-d	Soysal, Esra Nur	Gaussian; 09; EM64L-G09RevB.01	Geometry optimization Minimum	RmPW1PW91	6-31+G(D,P)	-
	21-Dec-2021	propiconazole_RR_CONF199_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03384320; Eh
	21-Dec-2021	propiconazole_RR_CONF2_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1817.03311901; Eh
	27-Sep-2022	coumoxystrobin_CONF299_gas	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1459.10979085; Eh
	17-Apr-2018	000294562	Central, ioChem-BD	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	-	-578.221685851; Eh
	24-Oct-2023	edge,_dir_Ag140_30oxy_8edges	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Nov 08 2016 15:58:32) gamma-only	Geometry optimization	DFT	-	-517.32607540; eV
	15-Nov-2022	isopyrazam_anti_CONF61_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)	-1215.6319241; Eh

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