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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2023	pyridate_CONF4_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)	-1856.6746764; Eh
	8-May-2023	ioxynil_CONF1_octanol	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN	-421.4356177; Eh
	8-May-2023	ioxynil_CONF1_water	Pulgar Rubio, Antonio	Gaussian; 16; EM64L-G16RevC.01	Geometry optimization Minimum	RB3LYP; TD-FC	6-311+G(D,P) LANL2DZ 6-311+G(3DF,2P) GEN	-421.4375306; Eh
	8-May-2023	bentazon_CONF1_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)	-1121.983924; Eh
	8-May-2023	bentazon_CONF2_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)	-1121.9841516; Eh
	8-May-2023	pyridate_CONF96_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1856.32195745; Eh
	8-May-2023	pyridate_CONF95_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1856.32236345; Eh
	8-May-2023	pyridate_CONF88_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1856.32210302; Eh
	8-May-2023	pyridate_CONF86_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1856.32249592; Eh
	8-May-2023	pyridate_CONF730_water	Pulgar Rubio, Antonio	Orca; 5.0.2; RELEASE	Single point	-	def2-TZVPP	-1856.32198570; Eh

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