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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Feb-2022	oxpoconazole_CONF52_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.50971688; Eh
	10-Feb-2022	oxpoconazole_CONF54_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51034895; Eh
	10-Feb-2022	triflumizole_E_CONF88_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2962714; Eh
	10-Feb-2022	triflumizole_E_CONF87_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2962715; Eh
	10-Feb-2022	oxpoconazole_CONF399_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51037356; Eh
	10-Feb-2022	triflumizole_E_CONF8_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2949955; Eh
	10-Feb-2022	oxpoconazole_CONF391_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51029041; Eh
	10-Feb-2022	triflumizole_E_CONF71_octanol	Pla Terrada, Paula	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) 6-311+G(3DF,2P)	-1580.2968043; Eh
	10-Feb-2022	oxpoconazole_CONF380_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51078652; Eh
	10-Feb-2022	oxpoconazole_CONF366_water	Pla Terrada, Paula	Orca; 4.2.1; RELEASE	Single point	-	def2-TZVPP	-1513.51074564; Eh

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